TY - JOUR

T1 - Ground-state potential and dipole moment of carbon monoxide: Contributions from electronic correlation, relativistic effects, QED, adiabatic correction, and nonadiabatic correction

AU - Усов, Даниил Павлович

AU - Кожедуб, Юрий Сергеевич

AU - Мешков, Владимир Владимирович

AU - Столяров, Андрей Владиславович

AU - Дулаев, Никита Константинович

AU - Рыжков, Антон Михайлович

AU - Савельев, Игорь Михайлович

AU - Шабаев, Владимир Моисеевич

AU - Тупицын, Илья Игоревич

PY - 2024/4/22

Y1 - 2024/4/22

N2 - The ground X1ς+ state potential energy curve (PEC) and dipole moment curve (DMC) of CO molecule have been revisited within the framework of the relativistic coupled-cluster approach, which incorporates nonperturbative single, double, and triple cluster amplitudes (CCSDT) in conjunction with a finite-field methodology. The generalized relativistic pseudopotential model was used for the effective introducing the relativity in all-electron correlation treatment and accounting the quantum-electrodynamics (QED) corrections within the model-QED-operator approach. The diagonal Born-Oppenheimer correction to PEC has been evaluated using the CCSD approach. The sensitivity of resulting PEC and DMC to variations in basis set parameters and regular intramolecular perturbations were considered as well. The present ab initio results are in a reasonable agreement with their most accurate semiempirical counterparts.

AB - The ground X1ς+ state potential energy curve (PEC) and dipole moment curve (DMC) of CO molecule have been revisited within the framework of the relativistic coupled-cluster approach, which incorporates nonperturbative single, double, and triple cluster amplitudes (CCSDT) in conjunction with a finite-field methodology. The generalized relativistic pseudopotential model was used for the effective introducing the relativity in all-electron correlation treatment and accounting the quantum-electrodynamics (QED) corrections within the model-QED-operator approach. The diagonal Born-Oppenheimer correction to PEC has been evaluated using the CCSD approach. The sensitivity of resulting PEC and DMC to variations in basis set parameters and regular intramolecular perturbations were considered as well. The present ab initio results are in a reasonable agreement with their most accurate semiempirical counterparts.

UR - https://www.mendeley.com/catalogue/28d47388-046c-36f2-a11c-2c25e3e0e4f9/

U2 - 10.1103/PhysRevA.109.042822

DO - 10.1103/PhysRevA.109.042822

M3 - Article

VL - 109

JO - Physical Review A - Atomic, Molecular, and Optical Physics

JF - Physical Review A - Atomic, Molecular, and Optical Physics

SN - 1050-2947

IS - 4

M1 - 042822

ER -