Dirac-Coulomb-Breit Molecular Mean-Field Exact-Two-Component Relativistic Equation-of-Motion Coupled-Cluster Theory.
J Phys Chem A
; 128(17): 3408-3418, 2024 May 02.
Article
em En
| MEDLINE
| ID: mdl-38651293
ABSTRACT
We present a relativistic equation-of-motion coupled-cluster with single and double excitation formalism within the exact two-component framework (X2C-EOM-CCSD), where both scalar relativistic effects and spin-orbit coupling are variationally included at the reference level. Three different molecular mean-field treatments of relativistic corrections, including the one-electron, Dirac-Coulomb, and Dirac-Coulomb-Breit Hamiltonian, are considered in this work. Benchmark calculations include atomic excitations and fine-structure splittings arising from spin-orbit coupling. Comparison with experimental values and relativistic time-dependent density functional theory is also carried out. The computation of the oscillator strength using the relativistic X2C-EOM-CCSD approach allows for studies of spin-orbit-driven processes, such as the spontaneous phosphorescence lifetime.
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01-internacional
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MEDLINE
Idioma:
En
Revista:
J Phys Chem A
Ano de publicação:
2024
Tipo de documento:
Article