Ab Initio Reconstruction of Interatomic Potential for the Ground Electronic State of CO Molecule

Meshkov, V.V.; Pazyuk, E.A.; Stolyarov, A.V.; Usov, D.P.; Ryzhkov, A.M.; Savelyev, I.M.; Kozhedub, Y.S.; Mosyagin, N.S.; Shabaev, V.M.

Авторы: Meshkov V.V., Pazyuk E.A., Stolyarov A.V., Usov D.P., Ryzhkov A.M., Savelyev I.M., Kozhedub Y.S., Mosyagin N.S., Shabaev V.M.
Журнал: Russian Journal of Physical Chemistry A
Том: 97
Номер: 10
Год издания: 2023
Издательство: Pleiades Publishing, Ltd
Местоположение издательства: Road Town, United Kingdom
Первая страница: 2165
Последняя страница: 2170
DOI: 10.1134/S0036024423100163
Аннотация: The energy of the ground state of the carbon monoxide molecule has been calculated by multiconfiguration methods of self-consistent field (MC-SCF), configuration interaction (MR-CI+Q), and the averaged coupled pair functional (MR-ACPF) on a detailed grid and in a wide range of internuclear distances 0.1 < R < 17.0 Å. The scalar relativistic correction is systematically taken into account using the effective second-order Douglas–Kroll–Hess (DKH) Hamiltonian. Quantum electrodynamic (QED) correction to massinvariant potential has been estimated for the first time using a model one-electron operator, which has been built independently for each atom. The calculations have been carried out using the family of correlationconsistent aug-cc-pwCVnZ-DK (n = 3, 4, 5) bases for both atoms followed by extrapolation to the complete basis set (CBS) in the framework of the empirical three-point scheme. The resulting potential has been found to be very close to its semi-empirical counterpart near the equilibrium position and at the dissociation limit. It is expected that the most significant clarification ab initio potential corresponds to the intermediate region 2.0 < R < 4.5 Å, where reliable experimental data are not yet available.
Добавил в систему: Столяров Андрей Владиславович

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