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Browsing by Subject "Excited states"

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Application of an efficient multireference approach to free-base porphin and metalloporphyrins: Ground, excited, and positive ion states

Chaudhuri, R. K; Freed, K. F; Chattopadhyay, S; Mahapatra, U. S (American Institute of Physics, 2011-08)

The improved virtual orbital-complete active space configuration interaction (IVO-CASCI) method is applied to determine the geometries of the ground state of free-base porphin and its metal derivatives, magnesium and zinc ...
Communication: Viewing The Ground And Excited Electronic Structures of Platinum And Its Ion Through The Window of Relativistic Coupled Cluster Method

Sinha Ray, Suvonil; Chaudhuri, R. K; Chattopadhyay, S (American Institute of Physics, 2017-07)

Highly accurate electronic structure calculations are often needed to supplement scant experimental data. We report the ground 3 D 3 and some selected low lying excited/ionized states of Pt and its ions obtained using ...
A critical analysis of the ground and excited electronic states of transition metal nitrides using the relativistic effective Hamiltonian method

Chaudhuri, R. K; Freed, K. F (American Institute of Physics, 2003-09-22)

Multireference many-body perturbative schemes (IVO-CASCI and Hv3rd), which are applicable to the direct calculation of excitation energies, ionization potentials, and spectroscopic properties, are presented and applied to ...
Description of the methylene amidogene radical and its anion with an economical treatment of correlation effects using density functional theory orbitals

Chaudhuri, R. K; Chattopadhyay, Sudip (American Chemical Society, 2021-01-21)

The ground and low-lying excited state electronic structural properties (such as equilibrium geometries, harmonic frequencies, excitation energies, barrier energy, and so on) of the methylene amidogene radical (H2CN) and ...
Improved virtual orbitals in state specific multireference perturbation theory for prototypes of quasidegenerate electronic structure

Sinha Ray, S; Ghosh, P; Chaudhuri, R. K; Chattopadhyay, S (American Institute of Physics, 2017-02)

The state-specific multireference perturbation theory (SSMRPT) with an improved virtual orbital complete active space configuration interaction (IVO-CASCI) reference function [called as IVO-SSMRPT] is used to investigate ...
Spectral lines behavior of Be I and Na I isoelectronic sequence in Debye plasma environment

Chaudhuri, R. K; Chattopadhyay, S; Mahapatra, U. S (American Institute of Physics, 2012-08)

We report the plasma screening effect on the first ionization potential (IP) and [He]2s/sup2/ (/sup1/S/sup0/)→[He]2s2p/2s3p allowed (/sup1/P/sub1/) and inter-combination transitions (/sup3/P/sub1/) in some selected Be-like ...

Browsing by Subject "Excited states"

Browsing by Subject "Excited states"

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