Publication in Referred Journals:
- Description of Methylene Amidogene Radical and Its Anion with an
Economical Treatment of Correlation Effects Using Density Functional
Theory Orbitals: Rajat K Chaudhuri and Sudip Chattopadhyay, J. Phys. Chem.
A (accepted).
- Taming the Excited States of Butadiene, Hexatriene and Octatetraene using
State Specific Multireference Perturbation Theory with Density Functional
Theory Orbitals, Shovan Manna, Rajat K Chaudhuri, and Sudip Chattopadhyay,
J. Chem. Phys., 152, 244105 (2020);
- A simplified account of the correlation effects to bond breaking
processes: The Brillouin-Wigner perturbation theory using a multireference
formulation, Shovan Manna, Suvonil Sinha Ray, Sudip Chattopadhyay, and
Rajat Chaudhuri, J. Chem. Phys., 151, 064114 (2019).
- Fock-space multireference coupled cluster calculations of Auger energies
of noble gas elements using relativistic spinors, Rajat K Chaudhuri and
Sudip Chattopadhyay, J. Chem. Phys., 151, 074114 (2019).
- Multireference perturbation theory with improved virtual orbitals for
radicals: More degeneracies, more problems, Suvonil Sinha Ray, Shovan
Manna, Anirban Ghosh, Rajat K Chaudhuri, and Sudip Chattopadhyay, Int.
J. Quantum Chem., 119, e25576 (2019).
- Equation of motion approach for describing allowed transitions in Ne and
Al3+ under classical and quantum plasmas;Supriya K. Chaudhuri,
Prasanta K Mukherjee, Rajat K Chaudhuri and Sudip Chattopadhyay, Physics
of Plasmas, Physics of Plasmas, 25, 042705 (2018).
- Combined complete active space conguration interaction and perturbation
theory applied to conformational energy prototypes: Rotation and inversion
barriers, Suvonil Sinha Ray, Uttam Sinha Mahapatra, Rajat K Chaudhuri and
Sudip Chattopadhyaya Computational and Theoretical Chemistry,1120,
56 (2017).
- A simplified ab initio treatment of diradicaloid structures produced from
stretching and breaking chemical bonds, Suvonil Sinha Ray,Anirban Ghosh,
Anindita Shit, Rajat K Chaudhuri and Sudip Chattopadhyaya, Physical
Chemistry Chemical Physics (PCCP),19, 22282 (2017)
- A confinement induced spectroscopic study of noble gas atoms using
equation of motion architecture: Encapsulation within fullerene's voids:
Supriya K Chaudhuri, Rajat K Chaudhuri, Prasanta K Mukherje and
Sudip Chattopadhyay, J. Chem. Phys. 147 , 034111 (2017).
- Description of C2 dissociation using a naive treatment of
dynamical correlation in the presence of quasidegeneracy of varying degree:
Suvonil Sihna Roy, Shovan Mannan, Rajat K. Chaudhuri and Sudip
Chattopadhyay, Mol. Phys. 115,2789 (2017).
- Four Component Relativistic State-Specific Multireference Perturbation
Theory with a Simplified Treatment of Static Correlation, Anirban Ghosh,
Suvonil Sinha Roy, Rajat K Chaudhuri and Sudip Chattopadhyay, J. Phys.
Chem. 121,1487 (2017)
- Improved virtual orbitals in state specific multireference perturbation
theory for prototypes of quasidegenerate electronic structure, Suvonil
Sinha Roy, Pradipta Ghosh, Rajat K Chaudhuri and Sudip Chattopadhyay,
J. Chem. Phys. 146, 064111 (2017).
- Viewing the ground and excited electronic structures of Platinum and its
ion through the window of relativistic coupled cluster method; Suvonil
Sinha Ray, Rajat K. Chaudhuri, and Sudip Chattopadhyay, J. Chem. Phys.
146, 011102 (2017).
- Relativistic state-specific multireference coupled cluster theory
description for bond-breaking energy surfaces; Anirban Ghosh, Rajat
K Chaudhuri and Sudip Chattopadhyay, J. Chem. Phys. 145,
124303 (2016).
- Taming the Electronic Structure of Diradicals through the Window of
Computationally Cost Effective Multireference Perturbation Theory;
Suvonil Sinha Ray, Anirban Ghosh, and Sudip Chattopadhyay and Rajat
K. Chaudhuri, J. Phys. Chem. A 120, 5897 (2016),
- Relativistic state-specific multireference perturbation theory
incorporating improved virtual orbitals: Application to the ground state
single-bond dissociation; Anirban Ghosh, Rajat K Chaudhuri, Sudip
Chattopadhyay Rajat K Chaudhuri and Uttam Sinha Mahapatra, J. Comp. Chem.
36 , 1954 (2015).
- State-specific multireference perturbation theory with improved virtual
orbitals: Taming the ground state of F2, Be2 and
N2, Sudip Chattopadhyay, Rajat K Chaudhuri and Uttam Sinha
Mahapatra, J. Comp. Chem. 36, 907 (2015).
- Profiling the binding motif between Be and Mg in the ground state via a
single-reference coupled cluster method, Uttam Sinha Mahapatra, Debi
Banerjee, Rajat K Chaudhuric and Sudip Chattopadhyay, Mol. Phys.
113, 1387 (2015).
- Revisiting the cis-effect in 1,2-difluoro derivatives of ethylene and
diazene using ab initio multireference methods, Debi Bannerjee, Anirban
Ghosh, Sudip Chattopdhyay, P. Ghosh and R. K. Chaudhuri, Mol. Phys.
112, 3206 (2014).
- Dissociation of homonuclear diatomic halogens via multireference coupled
cluster calculation; Uttam Sinha Mahapatra, Sudip Chattopadhyay and
Rajat K Chaudhuri, Mol. Phys. 112, 2720 (2014).
- Reappraisal of Nuclear Quadrupole Moments of Atomic Halogens via
Relativistic Coupled Cluster Linear Response Theory for the Ionization
Process, Rajat K. Chaudhuri, Sudip Chattopadhyay and Uttam Sinha
Mahapatra, J. Phys. Chem. A 117, 12616 (2013).
- Taming the Electronic Structure of Lead and Eka-lead (E114) by the
Relativistic Coupled-cluster Method: Rajat K Chaudhuri, Sudip
Chattopadhyay and Uttam Sinha Mahapatra, J. Phys. Chem. A 117,
8555 (2013).
- Theoretical studies of the ground and excited state structures
of stilbene; Rajat K Chaudhuri, Karl F. Freed, Sudip Chattopadhyay and
Uttam Sinha Mahapatra, J. Phys. Chem. A, 117, 9424 (2013).
- Spectral lines behavior of Be I and Na I isoelectronic sequence in Debye
plasma environment: Rajat K Chaudhuri, Sudip Chattopdahyay and Uttam
Sinha Mahapatra, Physics of Plasmas 19, 082701 (2012).
- Theoretical aids in screening candidates for atomic clocks: Illustration
for Yb II: Rajat K. Chaudhuri, K. F. Freed, Sudip Chattopadhyay and Uttam
Sinha Mahapatra, Euro. Phys. Lett. 98, 23002 (2012).
- Application of relativistic Fock-space coupled-cluster theory to study
Li and Li-like ions in plasma: Madhulita Das, Madhusmita Das, Rajat K.
Chaudhuri, Sudip Chattopadhyay, Phys. Rev. A 85, 042506 (2012).
- State specific complete active space multireference Moller-Plesset
perturbation approach for multireference situations: Illustrating the bond
breaking in hydrogen halides; Uttam Sinha Mahapatra, Sudip Chattopadhyay,
Rajat K Chaudhuri, Theoretical Chemistry Accounts 131,1213 (2012).
- Fock space multireference coupled cluster calculations of the hyperfine
structure of iso-electronic 33 S- and
35,37 Cl, Madhulita Das, Rajat K. Chaudhuri, Sudip
Chattopadhyay and Uttam Sinha Mahapatra, Phys. Rev. A <84>,
042512 (2012).
- State specific multireference Moller-Plesset perturbation theory: A few
applications to ground, excited and ionized states: Sudip Chattopadhyay,
Uttam Sinha Mahapatra; Rajat K. Chaudhuri, Chem. Phys. 401,
15 (2012).
- Application of an efficient multireference approach to free-base porphin
and metalloporphyrins: ground, excited, and positive ion states:
Rajat K Chaudhuri, Karl F. Freed, Sudip Chattopadhyay and
Uttam Sinha Mahapatra, J. Chem. Phys. 135,084118 (2011).
- Ab initio multireference investigation on disjoint diradicals: Singlet
versus triplet ground state: Sudip Chattopadhyay, Rajat K Chaudhuri
and Uttam Sinha Mahapatra, Chem. Phys. Chem. 122791 (2011).
- Application of relativistic coupled cluster linear response theory to
helium like ions embedded in plasma environment: Madhulita Das, Rajat
K Chaudhuri, Sudip Chattopadhyay, Uttam Sinha Mahapatra, P K Mukherjee,
J. Phys. B 44, 165701 (2011).
- A preliminary prediction of electronic structure of organic radicaloid
anions via an efficient and economic multireference gradient approach;
Sudip Chattopadhyay, Rajat K Chaudhuri and Karl F Freed, Physical
Chemistry Chemical Physics (PCCP), 13,7514 (2011).
- Determination of the ground and excited state properties of Indium
atom using the valence universal multi-reference coupled cluster
theory: Madhulita Das, Rajat K Chaudhuri, Sudip Chattopadhyay and
Uttam Sinha Mahapatra, J. Phys. B , 44, 065003 (2011).
- Determination of molecular hyperfine-structure constant using the
second-order relativistic many-body perturbation theory:
Malaya K. Nayak and Rajat K. Chaudhuri, Phys. Rev. A 83,022504
(2011).
- Geometry Optimization of Radicaloid Systems Using Improved Virtual
Orbital-Complete Active Space Configuration Interaction (IVO-CASCI)
Analytical Gradient Method" Sudip Chattopadhyay, Rajat K. Chaudhuri,
and Karl F Freed, J. Phys. Chem A, 115, 3665 (2011).
- Second-order state-specific multireference Moller–Plesset perturbation
theory (SS-MRMPPT): Application to energy surfaces of diimide, ethylene,
butadiene and cyclobutadienel, Utta, Sinha Mahapatra, Sudip Chattopadhyay,
and Rajat K Chaudhuri, J. Comput. Chem. 32 , 325 (2011).
- Studies on m-benzyne and phenol via improved virtual orbital complete
active space configuration interaction (IVO-CASCI) analytical gradient
method, Sudip Chattopadhyay, Rajat K Chaudhuri, and Uttam Sinha
Mahapatra, Chem. Phys. Lett. 491, 102 (2010).
- Study of equilibrium geometries of diradicaloid systems via state specific
multireference Moller-Plesset perturbation theory(SS-MRMPPT): Sudip
Chattopadhyay, Uttam Sinha Mahapatra, and Rajat K Chaudhuri, Chem. Phys.
Letts. 488 229 (2010).
- Study of the ground state dissociation of diatomic molecular systems using
state-specific multireference perturbation theory: A Brillouin-Wigner scheme
Uttam Sinha Mahapatra, Sudip Chattopadhyay and Rajat K Chaudhuri, J. Chem.
Theory and Computation 6 662 (2010).
- Second-order state specic multireference Mller-Plesset perturbation
theory (SS-MRMPPT) applied to geometry optimization: Uttam Sinha Mahapatra,
Sudip Chattopadhyay and Rajat K Chaudhuri, J. Phys. Chem. A 114,
3668 (2010).
- Molecular applications of analytical gradient approach for the improved
virtual orbital-complete active space configuration interaction (IVO-CASCI)
method:Rajat K Chaudhuri, Sudip Chattopadhyay, Uttam Sinha Mahapatra, and
Karl Freed, J. Chem. Phys. 1320, 34105 (2010).
- Investigation of low-lying states of oxygen molecule via second order
multireference perturbation theory: A state-specific approach
Sudip Chattopadhyay, Uttam Sinha Mahapatra, and Rajat K Chaudhuri J. Phys.
Chem. A 113, 5972 (2009).
- Application of state-specific multi-reference Moller-Plesset
perturbation theory to non- singlet states; U. Sinha Mahapatra,
S. Chattopadhyay, R. K. Chaudhuri, J. Chem. Phys.130, 014101 (2009).
- Application of improved virtual orbital based multireference methods
to N2, LiF, and C4H6 systems; Sudip
Chattopadhyay, Rajat K Chaudhuri and Uttam Sinha Mahapatra, J. Chem.
Phys. 129,244108 (2008).
- IVO-MRMP study of the ground and excited electronic states of
protonated acetylene, C2H3+;
Rajat K. Chaudhuri and Karl F. Freed, J. Chem. Phys. 129, 054308
(2008).
- Reappraisal of cis effect in 1,2-dihaloethenes: an improved virtual
orbital (IVO) multi-reference approach; Rajat K Chaudhuri, Karl F. Freed,
Jeff R. Hammond, Sudip Chattopadhyay and Uttam Sinha Mahapatra,
J. Chem. Phys. 129, 064101 (2008).
- Atomic electric-dipole moments from Higgs-boson-mediated interactions,
B.K. Sahoo, B.P. Das, Rajat K. Chaudhuri, Debashis Mukherjee and
E. P. Venugopal, Phys. Rev. A. (Rapid Commun.), 78,010501 (2008).
- Calculation of the electron-nucleus scalar-pseudoscalar interaction
constant Ws for YbF and BaF molecules: A perturbative
approach, Malaya K. Nayak and Rajat K. Chaudhuri, Phys. Rev. A,
78,012506 (2008).
- Molecular applications of state-specific multi-reference perturbation
theory to HF, H2O, H2S, C2, and
N2 molecules, U. S. Mahapatra, Sudip Chattopadhyay, and
Rajat K Chaudhuri, J. Chem. Phys. 129, 024108 (2008).
- Potential energy curve for isomerization of N2H2
and C2H4 using the improved virtual orbital
multireference Moller-Plesset (MRMP) perturbation theory; Rajat K
Chaudhuri, K. F. Freed, Sudip Chattopadhyay, and U. S. Mahapatra,
J. Chem. Phys. 128, 144304 (2008).
- Theoretical study on the electronic states of formyl carbene
(HC.CHO) and triplet ketene (H2CCO) and the
ultraviolet absorption spectra attributable to these molecules;
Rajat K Chaudhuri and S. L. N. G. Krishnamachari, J. Phys. Chem. A
112, 4399 (2008).
- Theoretical estimation of lifetimes of the lowest metastable states
in Sc III and Y III, B. K. Sahoo, H. S. Nataraj, B. P. Das, Rajat K
Chaudhuri and D. Mukherjee, J. Phys. B, 41, 055702 (2008).
- Relativistic unitary coupled cluster theory and applications;
C. Sur, Rajat K Chaudhuri, B. K. Sahoo, B. P. Das, and D.
Mukherjee, J. Phys. B, 41, 065001 (2008).
- Theoretical spectroscopic studies of the atomic transitions and
lifetimes of low-lying states in Ti IV; Subhasish Mondal, Gopal Dixit,
B. K. Sahoo, Rajat K Chaudhuri and Sonjoy Mazumder, J. Phys. B
41, 055701 (2008).
- Ab initio relativistic many-body calculation of hyperfine splittings of
113Cd+: Gopal Dixit, H. S. Nataraj, B. K. Sahoo,
Rajat K. Chaudhuri, and Sonjoy Majumder, Phys. Rev. A, 77,
012718 (2008).
- Relativistic calculations of the lifetimes and hyperfine structure
constants in 67Zn+; Gopal Dixit, H. S. Nataraj,
B. K. Sahoo, Rajat K. Chaudhuri, and Sonjoy Majumder, J. Phys. B,
41, 025001 (2008).
- Core polarization in coupled-cluster theory induced by a parity and
time-reversal violating interaction; K.V.P. Latha, Dilip,
Rajat K. Chaudhuri, B.P. Das, D. Mukherjee, J. Phys.B ,41, 035005
(2008).
- Electric quadrupole moment of the 5d2D3/2 state in
171Yb+ : A relativistic coupled-cluster analysis;
K.V.P. Latha, C. Sur, Rajat K. Chaudhuri, B.P. Das, D. Mukherjee, Phys.
Rev. A. 76, 062508 (2007).
- Branching ratios of radiative transitions in O VI; Chiranjib Sur and
Rajat K Chaudhuri, J. Phys. B 40 4307 (2007).
- Investigations of Ra+ properties to test possibilities for
new optical-frequency standards; B.K. Sahoo, B.P. Das, R.K. Chaudhuri,
Debashis Mukherjee, R. Timmermans and K. Jungmann, Phys. Rev. A
76040504 (2007).
- Ab initio calculations of forbidden transition amplitudes and lifetimes
of the low-lying states in V4+, Gopal Dixit, Bijaya K. Sahoo,
Rajat K. Chaudhuri, Sonjoy Majumder, Phys. Rev. A, 76, 042505
(2007).
- Relativistic unitary coupled-cluster study of electric quadrupole
moment and magnetic dipole hyperfine constants of
199Hg+: Chiranjb Sur and Rajat K. Chaudhuri
Phys. Rev. A, 76, 032503 (2007).
- Theoretical studies of the atomic transitions in boron-like ions
Mg VIII, Si X and S XII: H. S. Nataraj, B. K. Sahoo, B. P. Das,
Rajat K Chaudhuri and Debashis Mukherjee, J. Phys. B. 40,3153 (2007)
- Relativistic multireference Fock-space coupled-cluster
calculation of the forbidden 6s2 1
S0 --6s5d 3D1 magnetic-dipole
transition in ytterbium: Chiranjib Sur and Rajat K. Chaudhuri,
Phys. Rev. A 76, 012509 (2007).
- Accurate Estimations of Circumstellar and Interstellar Lines of Quadruply
Ionized Vanadium Using the Coupled Cluster Approach: G. Dixit, B. K. Sahoo,
P. C. Deshmukh, R. K. Chaudhuri, and S. Majumder; Astrophys. J. (suppliment
series) 172, 645 (2007).
- Effects of partial triple excitations in atomic coupled cluster
calculations; C. Sur and R. K. Chaudhuri; Chem. Phys. lett. 442, 150
(2007).
- Theoretical study on the ground and excited states of dicayanocarbene
(C3N2) and its isomers: A low temperature matrix
emission spectrum attributable to 3-cyano-2H-azirenylidene, R. K. Chaudhuri
and S. N. L. G. Krishnamacahri, J. Phys. Chem. A 111, 4849 (2007).
- Enhanced role of electron correlation in the hyperfine interactions in
2D5/2 states in alkaline-earth-metal ions;
B.K. Sahoo, C. Sur, T. Beier, B.P. Das, R.K. Chaudhuri, Debashis Mukherjee,
Phys. Rev. A, 75, 042504 (2007).
- Ab-initio calculation of the Electron-Nucleus Scalar-Pseudoscalar
interaction constant Ws in heavy polar molecules,
Malaya K. Nayak, Rajat K. Chaudhuri and B. P. Das; Phys. Rev. A
75,022510 (2007).
- Geometry optimization using improved virtual orbitals: A complete
active space numerical gradient approach: Rajat K Chaudhuri and
Karl F. Freed, J. Chem. Phys. 126, 114103 (2007).
- Theoretical studies of the 6s2S1/2
to 5d 2D3/2
parity-non-conserving transition amplitude in Ba+ and
associated properties; B.K. Sahoo, B.P. Das, R.K. Chaudhuri,
D. Mukherjee, Phys. Rev. A. 75, 032507 (2007).
- Relativistic coupled-cluster calculations of parity nonconservation
in Ba+ by the sum-over-states approach; G. Gopakumar, B. P.
Das, R. K. Chaudhuri, D. Mukherjee, K. Hirao, J. Chem. Phys. 126,
014301 (2007).
- Many-Body Effects in Hyperfine Interactions in
205Pb+; Sonjoy Majumder, Bijaya K. Sahoo, Rajat K.
Chaudhuri, B.P. Das and Debashis Mukherjee; Euro. Phys. J. D 41,
441 (2007).
- Lifetime of the metastable 2D3/2,5/2 states in
Ca+, Sr+ and Ba+; Bijaya K. Sahoo,
Md. R. Islam, B.P. Das, Rajat K. Chaudhuri, D. Mukherjee,
Phys. Rev. A. 74,062504 (2006).
- Electric quadrupole moments of the D states of alkaline earth ions:
Chiranjib Sur, K. V. P. Latha, Bijaya K Sahoo, Rajat K. Chaudhuri,
B. P. Das and Debashis Mukherjee, Phys. Rev. Letts. 96,193001,(2006).
- Relativistic Coupled-Cluster Theory of Atomic Parity Nonconservation:
Bijaya K Sahoo, Rajat K. Chaudhuri, B. P. Das and Debashis Mukherjee,
Phys. Rev. Letts. 96, 163003 (2006)
- Ab-initio calculation of P,T-odd interaction constant in BaF:
a restricted
active space configuration interaction approach; Malaya K. Nayak and Rajat
K. Chaudhuri; J. Phys. B., 39, 1231 (2006).
- Ab-initio calculation of P,T-odd effects in YbF molecule; Malaya
K Nayak and Rajat K. Chaudhuri; Chem. Phys. Letts. 419, 191 (2006).
- Electric dipole transition amplitudes for 207Pb+: B.
K. Sahoo, Sonjoy Majumder, Holger Merlitz, Rajat K Chaudhuri, B. P. Das,
and Debashis Mukherjee; J. Phys. B., 39, 355 (2006)
- Electron Correlation Effects in Hyperfine Interactions in 45Sc
and 89Y: Bijaya Kumar Sahoo, Thomas Beier, B. P. Das, Rajat K
Chaudhuri and Debashis Mukherjee; J. Phys. B., 38, 4379 (2005).
- Relativistic coupled cluster method: Excitation and ionization energies of
Sr and Yb atom: Malaya K. Nayak and Rajat K. Chaudhuri Euro. Phys. J.
37, 171 (2006).
- Relativistic calculations of nuclear magnetic dipole and electric
quadrupole hyperfine constants of Al atom: Coupled cluster approach:
Chiranjib Sur, Rajat K. Chaudhuri, B.P. Das and Debashsih Mukherjee; J.
Phys. B. 38,4185 (2005).
- Application of relativistic coupled-cluster theory to heavy atomic systems
with strongly interacting configurations: Hyperfine interactions in
207Pb+; Bijaya K. Sahoo, Rajat K. Chaudhuri, B.P.
Das, Holger Merlitz and Debashis Mukherjee: Phys. Rev. A 72, 032507
(2005).
- Quadratic Pade Approximation and the Intruder State Problem: Trilisa
Perrine, Rajat K Chaudhuri and Karl F. Freed, Int. J. Quantum Chem.
105, 18 (2005).
- Relativistic effective valence shell Hamiltonian method: Excitation and
ionization energies of heavy metal atoms, Rajat K Chaudhuri and Karl F.
Freed, J. Chem. Phys. 122, 204111 (2005).
- Theoretical study on the excited states of HCN; Malaya K. Nayak, Rajat K.
Chaudhuri and S. N. L. G. Krishnamachari, J. Chem. Phys. 122. 184323
(2005).
- Generation of potential energy curves for the
X1S+g,
B1D+g , and
B'1S+
g states of C2 using the effective valence shell
Hamiltonian method; Rajat K. Chaudhuri and Karl F. Freed, J. Chem. Phys.
122. 154310 (2005).
- Comparison of low-order multireference many-body perturbation theories;
Rajat K. Chaudhuri, Karl F. Freed, Gabriel Hose, Piotr Piecuch, Karol
Kowalski, Marta Wloch, Sudip Chattopadhyay, Debashis Mukherjee, Zolt\'an
Rolik, Agnes Szabados, Gabor Toth, and Peter R. Surjan, J. Chem.
Phys. 122. 134105 (2005).
- Comparative studies of magnetic dipole and electric quadripole hyperfine
constants for the ground and low lying excited states of Mg+;
Chiranjib Sur, Bijaya K. Sahoo, Rajat K Chaudhuri, B. P. Das and Debashis
Mukherjee Euro. J. Phys. D. 32. 25 (2005).
- Electronic structure of the Calcium monohydroxide radical: Caroline Taylor,
Karl F. Freed and Rajat K Chaudhuri; J. Chem. Phys. 122, 044317
(2005)
- Relativistic coupled-cluster calculation of core ionization potentials
using the normal and the semi-normal ordered ansatz; Chiranjib Sur and
Rajat K Chaudhuri; J. Phys. B: At. Mol. Opt. Phys. 37, 4127 (2004).
- Ab initio determination of the lifetime of the 62P3/2
state for 207Pb+ by relativistic many-body theory:
Bijaya Kumar Sahoo, Sonjoy Majumder, Rajat K Chaudhuri, Bhanu Pratap Das,
and Debashis Mukherjee J. Phys. B 37 , 3409 (2004).
- Theoretical Studies of Electric Quadrupole Transition Probabilities in Mg
II, Sonjoy Majumder,Geetha Gopakumar, Rajat K Chaudhuri, B.P. Das, Uttam
Sinha Mahapatra and Debashis Mukherjee; Euro. J. Phys. D. 28, 3
(2004) .
- Coupled Cluster calculations of the ground and excited electronic states
using two- and four-component relativistic spinors: Rajat K Chaudhuri, Int.
J. Mol. Sci., 4, 586 (2003).
- Relativistic coupled cluster calculations of the energies for rubidium and
cesium atoms; Rajat K. Chaudhuri, Bijaya Kumar Sahoo, Bhanu Pratap Das,
Holger Merlitz,Uttam Sinha Mahapatra, and Debashis Mukherjee; J. Chem.
Phys. 119 , 10633 (2003)
- Magnetic dipole hyperfine interactions in Ba+ and the accuracies
of the neutral weak interaction matrix elements: Bijaya K. Sahoo, Geetha
Gopakumar, Rajat K Chaudhuri, B. P. Das, Holger Merlitz, Uttam, Sinha
Mahapatra and Debashis Mukherjee, Phys. Rev. A 68, 040501 (Rapid
comm.) (2003).
- A critical analysis of the ground and excited electronic states of
transition metal nitrides using the relativistic effective Hamiltonian
method, Rajat K Chaudhuri and Karl F. Freed; J. Chem. Phys. 119,
5995 (2003).
- Influence of correlation effects on the magnetic dipole hyperfine
interaction in the low-lying states of Ca+; Bijaya K. Sahoo,
Rajat K Chaudhuri, B.P. Das, Sonjoy Majumder, Holger Merlitz, Uttam Sinha
Mahapatra and Debashis Mukherjee; J. Phys. B 36, 1899 (2003)
- Ionization Potential and Excitation Energy Calculations for Ba+
using the Relativistic Coupled Cluster Method. Geetha Gopakumar, Holger
Merlitz, Sonjoy Majumder, Rajat K. Chaudhuri, B. P. Das, Uttam Sinha
Mahapatra and Debashis Mukherjee; Phys. Rev. A 64, 032502 (2002).
- Electric dipole quadrupole transition amplitudes for Ba+ using
Relativistic Coupled Cluster Method, Geetha Gopakumar, Holger Merlitz,
Rajat K. Chaudhuri, B. P. Das, Uttam Sinha Mahapatra and Debashis
Mukherjee; Phys. Rev. A 66,,032505 (2002).
- A critical comparison of theoretical and experimental electronic energy
spectrum and potential energy curves of HF and its positive and negative
ions: Rajat K Chaudhuri, Karl F. Freed, S. A. Abrash and Davin M. Potts; J.
Mol. Structure (Theochem) 547, 83 (2001).
- The improved virtual orbital-complete active space configuration
interaction method, a "packageable" efficient (ab-initio) many-body method
for describing electronically excited states; Davin M. Potts, Caroline M.
Taylor, Rajat K. Chaudhuri and Karl F. Freed; J. Chem. Phys. 114,
2592 (2001).
- Core Effects on Ionization Potentials in Thallium; Holger merlitz, Geetha
Gopakumar, Rajat K. Chaudhuri, B. P. Das, U. S. Mahapatra, Debashis
Mukherjee: Phys. Rev. A 63, 022507, (2001).
- Relativistic Coupled-Cluster based Linear Response Theory For Ionization
Potentials of beryllium like ions; Rajat K Chaudhuri, Prafulla K Panda, B.
P. Das, U. S. Mahapatra and Debashis Mukherjee; J. Phys. B 33, 5129
(2000).
- Determination of Conformational Energy differences of propynlidyne isomer
using the Effective Valence shell Hamiltonian Method; Rajat K. Chaudhuri,
Sonjoy Mazumder and Karl F. Freed; J.Chem. Phys 112, 9301 (2000).
- A Relativistic coupled cluster based linear response theory for alkali and
alkaline earth atoms; Rajat. K. Chaudhuri, Prafulla K. Panda, B. P. Das, U.
Sinha Mahapatra and Debashis Mukherjee: Phys. Rev. A 60, 246 (1999).
- Excitation energies and oscillator strengths of Ca I using multireference
many-body perturbation theory: S. Mazumder, B. P. Das and R. K. Chaudhuri
Phys. Rev. A 59, 3432 (1999).
- A new approach to relativistic gaussian basis functions: theory and
application: Rajat K. Chaudhuri, Prafulla K. Panda and B. P. Das Phys. Rev.
A. 59, 1187 (1999).
- Evaluation of analytic molecular orbital derivatives and gradients using
the Effective Valence Shell Hamiltonian method: Rajat K. Chaudhuri, J. E.
Stevens and Karl F. Freed; J. Chem. Phys. 109, 9685 (1998).
- Application of the Effective Valence Shell Hamiltonian method to accurate
estimation of oscillator strengths and excitation energies of Mg-like ions:
Rajat K Chaudhuri, B. P. Das and Karl F. Freed: J. Chem. Phys. 108,
2556 (1998).
- Comparison of high order perturbative convergence of multireferences
perturbation methods: Application to singlet state of CH2: Rajat K
Chaudhuri and Karl F Freed: J. Chem. Phys. 107, 6699 (1997).
- Comparasion of the perturbative convergence with multireference M'oller-
Plesset, Epstein-Nesbet, forced degenerate and optimized zeroth order energy
partitionings: The excited BeH2 surface: Rajat K Chaudhuri, James P
Finley and Karl F Freed : J. Chem. Phys. 106, 4067 (1997).
- Application of the Effective Valence Shell Hamiltonian method to accurate
estimation of valence and Rydberg states oscillator strengths and excitation
energies for Pi electron systems: Rajat K Chaudhuri, Anil Mudholkar, Karl F.
Freed, Charles H. Martin and Hosung Sun: J. Chem. Phys. 106, 9252 (1997).
- Global Three-dimensional Potential Energy Surfaces of H2S from
the em ab-initio Effective Valence Shell Hamiltonian Method: Jonathan E.
Stevens, Rajat K Chaudhuri and Karl F Freed : J. Chem. Phys. 105, 8754 (1996).
- Method of intermediate Hamiltonians via eigenvalue-independent
partitioning : application to theoretical spectroscopy. B. Datta, R. Chaudhuri
and D. Mukherjee J. Mol. Structure (Theochem) 361, 21 (1996).
- A Spin-adapted coupled cluster linear response theory for double
ionization potential. R. Chaudhuri, B. Datta, K. Das and D. Mukherjee Int. J
Quantum Chem. 60, 347 (1996).
- Convergence behavior of multireference perturbation theory: Forced
degeneracy and optimization partitioning applied to the beryllium atom :James
P Finley, Rajat K Chaudhuri and Karl F Freed : Phys. Rev. A 54, 343 (1996).
- Intruder State Avoidance and Enhanced Convergence for Multireference
Perturbation Applications to Potential Energy Surface Determination by Optimal
Partitioning of H : James P Finley, Rajat K Chaudhuri and Karl F Freed : J.
Chem. Phys. 103, 4990(1995).
- Nonperturbative wave packet dynamics of the photodissociation of H+
2 in ultrashot laser pulses; Hakima Abou-Rachid, T.T.
Nguyen-dang, Rajat K. Chaudhuri and Xin He, J.Chem. Phys. 97, 5497(1992).
- Aspects of separability in the coupled cluster based direct methods for
energy differences; Debashis Mukhopadhyay, Saroj K Mukhopadhayay, Rajat
Chaudhuri and Debashis Mukherjee, Theo. Chim. Acta, 80, 441 (1990).
- A comparative study of core extensive and core valence extensive coupled
cluster theories for energy differences;excitation energies; Saroj
Mukhopadhayay, Rajat Chaudhuri, Debashis Mukhopadhyay and Dehashis Mukherjee;
Chem. Phys. Letts 173, 181(1990).
- A new nonperturbative theory for core-hole ionization; a compact cluster
expansion technique for treating relaxation energies; Debashis Mukhopadhyay,
Rajat Chaudhuri and Debashis Mukherjee; Chem. Phys. Letts 172, 515(1990).
- On extensivity of the roots of effective Hamiltonians in many body
formalisms employing incomplete model spaces; Rajat Chaudhuri, Dhiman Sinha
and Debashis Mukherjee; Chem. Phys. Letts 163, 165 (1989).
- Applications of open-shell coupled-cluster theory using an eigenvalue
independent partitioning technique; approximate inclusion of triples in IP
calculation; Rajat Chaudhuri, Debahsis Mukhopadhyay and Debashis Mukherjee;
Chem. Phys. Letts 162, 393(1989).
- A orthogonally spin-adapted coupled cluster based linear response theory
for electron attachment and detachment processes: Rajat Chaudhuri, Debashis
Mukherjee and S.Ghosh: J. Ind. Chem. Soc. 66, 548, (1989).
- The eigenvalue independent partitioning technique in fock space;an
alternate route to open-shell coupled cluster theory for incomplete model
spaces; Dhiman Sinha, Saroj K. Mukhopadhayay, Rajat Chaudhuri and Debashis
Mukherjee; Chem. Phys. Letts 154, 544(1989).
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