| Autor: |
Qu, Qianwei, Yurchenko, Sergei N., Tennyson, Jonathan |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 9/28/2022, Vol. 157 Issue 12, p1-12, 12p |
| Abstrakt: |
A variational model for the infra-red spectrum of vanadium monoxide (VO) is presented, which aims to accurately predict the hyperfine structure within the VO X Σ − 4 electronic ground state. To give the correct electron spin splitting of the X Σ − 4 state, electron spin dipolar interaction within the ground state and the spin–orbit coupling between X Σ − 4 and two excited states, A Π 4 and 1 Σ + 2 , are calculated ab initio alongside hyperfine interaction terms. Four hyperfine coupling terms are explicitly considered: Fermi-contact interaction, electron spin-nuclear spin dipolar interaction, nuclear spin-rotation interaction, and nuclear electric quadrupole interaction. These terms are included as part of a full variational solution of the nuclear-motion Schrödinger equation performed using program Duo, which is used to generate both hyperfine-resolved energy levels and spectra. To improve the accuracy of the model, ab initio curves are subject to small shifts. The energy levels generated by this model show good agreement with the recently derived empirical term values. This and other comparisons validate both our model and the recently developed hyperfine modules in Duo. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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