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Ground-state potential and dipole moment of carbon monoxide: Contributions from electronic correlation, relativistic effects, QED, adiabatic correction, and nonadiabatic correction. / Усов, Даниил Павлович; Кожедуб, Юрий Сергеевич; Мешков, Владимир Владимирович; Столяров, Андрей Владиславович; Дулаев, Никита Константинович; Рыжков, Антон Михайлович; Савельев, Игорь Михайлович; Шабаев, Владимир Моисеевич; Тупицын, Илья Игоревич.
In:
Physical Review A - Atomic, Molecular, and Optical Physics, Vol. 109, No. 4, 042822, 22.04.2024.
Research output: Contribution to journal › Article › peer-review
Harvard
Усов, ДП, Кожедуб, ЮС, Мешков, ВВ, Столяров, АВ, Дулаев, НК
, Рыжков, АМ, Савельев, ИМ, Шабаев, ВМ & Тупицын, ИИ 2024, '
Ground-state potential and dipole moment of carbon monoxide: Contributions from electronic correlation, relativistic effects, QED, adiabatic correction, and nonadiabatic correction',
Physical Review A - Atomic, Molecular, and Optical Physics, vol. 109, no. 4, 042822.
https://doi.org/10.1103/PhysRevA.109.042822
APA
Усов, Д. П., Кожедуб, Ю. С., Мешков, В. В., Столяров, А. В., Дулаев, Н. К.
, Рыжков, А. М., Савельев, И. М., Шабаев, В. М., & Тупицын, И. И. (2024).
Ground-state potential and dipole moment of carbon monoxide: Contributions from electronic correlation, relativistic effects, QED, adiabatic correction, and nonadiabatic correction.
Physical Review A - Atomic, Molecular, and Optical Physics,
109(4), [042822].
https://doi.org/10.1103/PhysRevA.109.042822
Vancouver
Усов ДП, Кожедуб ЮС, Мешков ВВ, Столяров АВ, Дулаев НК
, Рыжков АМ et al.
Ground-state potential and dipole moment of carbon monoxide: Contributions from electronic correlation, relativistic effects, QED, adiabatic correction, and nonadiabatic correction.
Physical Review A - Atomic, Molecular, and Optical Physics. 2024 Apr 22;109(4). 042822.
https://doi.org/10.1103/PhysRevA.109.042822
Author
Усов, Даниил Павлович ; Кожедуб, Юрий Сергеевич ; Мешков, Владимир Владимирович ; Столяров, Андрей Владиславович ; Дулаев, Никита Константинович
; Рыжков, Антон Михайлович ; Савельев, Игорь Михайлович ; Шабаев, Владимир Моисеевич ; Тупицын, Илья Игоревич. /
Ground-state potential and dipole moment of carbon monoxide: Contributions from electronic correlation, relativistic effects, QED, adiabatic correction, and nonadiabatic correction. In:
Physical Review A - Atomic, Molecular, and Optical Physics. 2024 ; Vol. 109, No. 4.
BibTeX
@article{dc26e5a2e4634004a8811ae73dfca38d,
title = "Ground-state potential and dipole moment of carbon monoxide: Contributions from electronic correlation, relativistic effects, QED, adiabatic correction, and nonadiabatic correction",
abstract = "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.",
author = "Усов, {Даниил Павлович} and Кожедуб, {Юрий Сергеевич} and Мешков, {Владимир Владимирович} and Столяров, {Андрей Владиславович} and Дулаев, {Никита Константинович} and Рыжков, {Антон Михайлович} and Савельев, {Игорь Михайлович} and Шабаев, {Владимир Моисеевич} and Тупицын, {Илья Игоревич}",
year = "2024",
month = apr,
day = "22",
doi = "10.1103/PhysRevA.109.042822",
language = "English",
volume = "109",
journal = "Physical Review A - Atomic, Molecular, and Optical Physics",
issn = "1050-2947",
publisher = "American Physical Society",
number = "4",
}
RIS
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 -
