Ab initio calculations on the ground and excited electronic states of AsI molecule including spin-orbit coupling
| Autor: | Tao Gao, Shikui Dong, Huagang Xiao, Jun Zhu |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Davidson correction
010304 chemical physics Chemistry Transition dipole moment Multireference configuration interaction 010402 general chemistry Condensed Matter Physics 01 natural sciences Biochemistry 0104 chemical sciences Bond length Dipole Ab initio quantum chemistry methods Molecular vibration 0103 physical sciences Physics::Atomic Physics Rotational spectroscopy Physics::Chemical Physics Physical and Theoretical Chemistry Atomic physics |
| Zdroj: | Computational and Theoretical Chemistry. 1197:113136 |
| ISSN: | 2210-271X |
| DOI: | 10.1016/j.comptc.2020.113136 |
| Popis: | Eleven Λ-S states and five Ω states of AsI molecule are calculated at the method of multireference configuration interaction plus Davidson correction (MRCI + Q), and the equilibrium bond length (Re), electron transition energy (Te), harmonic vibrational frequency (ωe), non-harmonic vibrational frequency (ωeΧe) and rotational constant (Be) of these states are fitted. The permanent dipole moments of eleven Λ-S states are also calculated in this paper. On account of the accurate potential energy curves and the transition dipole moment, the Franck-Condon factors and radiative lifetime of the b 1 Σ 0 + + ↔ X 3 Σ 0 + - transition for AsI molecule are calculated. Although it has highly diagonalized Franck-Condon factors, its radiative lifetime is only ms level. The feasibility of laser cooling of AsI molecules is analyzed by comparing it with the monohalide of Group-IIIA. |
| Databáze: | OpenAIRE |
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