Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements-Reference-Cited by-同舟云学术

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Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements

Published:2018-02-07 Issue:5 Volume:148 Page:054107
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Sen Sangita¹^ORCID,Shee Avijit²,Mukherjee Debashis³^ORCID

Affiliation:

1. Hylleraas Centre for Quantum Molecular Sciences, University of Oslo, Oslo, Norway

2. Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA

3. Raman Center for Atomic, Molecular and Optical Sciences, Indian Association for the Cultivation of Science, Kolkata, India

Funder

DST | Science and Engineering Research Board

Indo-French Centre for the Promotion of Advanced Research

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.5018086

Reference116 articles.

1. 4-Component relativistic calculations of L3ionization and excitations for the isoelectronic species UO22+, OUN+and UN2

2. Self-Consistent-Field Wave Functions for Hole States of Some Ne-Like and Ar-Like Ions

3. Cluster expansion of the wavefunction. Satellite peaks of the inner-valence ionization of H2O studied by the SAC and SAC CI theories

4. Computational studies of satellite peaks of the inner-valence ionization of C2H4, C2H2 and H2S using the SAC CI method

5. Method of intermediate hamiltonians via eigenvalue-independent partitioning: application to theoretical spectroscopy

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1. Toward Consistent Predictions of Core/Valence Ionization Potentials and Valence Excitation Energies by MRSF-TDDFT;Journal of Chemical Theory and Computation;2024-06-21

2. A systematic improvement to UGA-SSMRCCSD equations and its implication for potential energy curves;The Journal of Chemical Physics;2023-10-03

3. Core Excitations of Uranyl in Cs₂UO₂Cl₄ from Relativistic Embedded Damped Response Time-Dependent Density Functional Theory Calculations;Inorganic Chemistry;2023-07-11

4. Benchmark of GW Methods for Core-Level Binding Energies;Journal of Chemical Theory and Computation;2022-11-02

5. Using core-hole reference states for calculating X-ray photoelectron and emission spectra;Physical Chemistry Chemical Physics;2022

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