Effects of spin-orbit coupling on the electronic states and spectroscopic properties of tellurium monoxide molecule - A theoretical study
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- 作者：Surya Chattopadhyayaa ; surya_ju@yahoo.com" class="auth_mail" title="E-mail the corresponding author ; Abhijit Natha ; Kalyan Kumar Dasb
- 关键词：Tellurium monoxide ; Configuration interaction ; RECP ; Spin&ndash ; orbit coupling ; Potential energy curves ; Electronic states
- 刊名：Computational and Theoretical Chemistry
- 出版年：2016
- 出版时间：15 May 2016
- 年：2016
- 卷：1084
- 期：Complete
- 页码：75-87
- 全文大小：881 K
文摘
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Selection of suitable basis sets and RECPs for the Te and O atoms.
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CI calculations without and with spin–orbit coupling.
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PEC and spectroscopic constants without and with spin–orbit effects.
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Investigation of the effects of spin–orbit coupling on the spectrum.
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Computation of transition probabilities of some transitions.