- PII
- 10.31857/S0044453723100163-1
- DOI
- 10.31857/S0044453723100163
- Publication type
- Status
- Published
- Authors
- Volume/ Edition
- Volume 97 / Issue number 10
- Pages
- 1441-1446
- Abstract
- The energy of the ground state of the carbon monoxide molecule has been calculated by multi-configuration 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–Krol–Hess (DKH) Hamiltonian. Quantum electrodynamic (QED) correction to mass invariant 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 correlation-consistent 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.
- Keywords
- неэмпирические расчеты электронной структуры межатомный потенциал релятивистская и квантово-электродинамическая поправка монооксид углерода
- Date of publication
- 12.09.2025
- Year of publication
- 2025
- Number of purchasers
- 0
- Views
- 9
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