Electronic structure calculation of the KYb molecule with dipole moments, polarizabilities, and ro-vibrational studies
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- 作者：Samir N. Tohme ; Mahmoud Korek ; fkorek@yahoo.com" class="auth_mail" title="E-mail the corresponding author
- 关键词：Electronic structure ; Potential energy curves ; Spectroscopic constants ; Dipole moments ; Dipole polarizabilities ; Vibration&ndash ; rotation calculation
- 刊名：Computational and Theoretical Chemistry
- 出版年：2016
- 出版时间：15 February 2016
- 年：2016
- 卷：1078
- 期：Complete
- 页码：65-71
- 全文大小：932 K
文摘
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Large dipole polarizabilities are obtained for the ground electronic state X2Σ+.
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The permanent dipole moment at Re for the X2Σ+ state is μe ∼ 1 D.
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This PDM value is important for studying long-range dipole–dipole interactions.
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We present 20 new low-lying doublet and quartet excited states below 31,000 cm−1.