The ground-state potential and dipole moment of carbon monoxide: contributions from electronic correlation, relativistic effects, QED, adiabatic, and non-adiabatic corrections

• URL: http://arxiv.org/abs/2312.14168v1
• Date: Fri, 8 Dec 2023 13:31:24 GMT
• Title: The ground-state potential and dipole moment of carbon monoxide: contributions from electronic correlation, relativistic effects, QED, adiabatic, and non-adiabatic corrections
• Authors: D. P. Usov, Y. S. Kozhedub, V. V. Meshkov, A. V. Stolyarov, N. K. Dulaev, N. S. Mosyagin, A. M. Ryzhkov, I. M. Savelyev, V. M. Shabaev, I. I. Tupitsyn
• Abstract summary: The ground X1Sigma+ state potential energy curve (PEC) and dipole moment curve (DMC) of CO molecule have been revisited. The generalized relativistic pseudo-potential model was used for the effective introducing the relativity in all-electron correlation treatment. The sensitivity of resulting PEC and DMC to variations in basis set parameters and regular intramolecular perturbations were considered as well.
• Score: 0.0
• License: http://creativecommons.org/publicdomain/zero/1.0/
• Abstract: The ground X1{\Sigma}+ 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 non-perturbative single, double, and triple cluster amplitudes (CCSDT) in conjunction with a finite-field methodology. The generalized relativistic pseudo-potential 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 semi-empirical counterparts.

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