Symmetry breaking of BNB (−,0,+): Analysis from non-adiabatic interaction

IF 1.7 4区化学 Q3 Chemistry

Journal of Chemical Sciences Pub Date : 2023-06-09 DOI:10.1007/s12039-023-02166-1

Rintu Mondal, Manosi Debnath, Debasis Mukhopadhyay

引用次数: 0

Abstract

State-average complete active space self-consistent field (SA-CASSCF) calculation followed by multi-reference configuration interaction (MRCI) treatment of low-lying states of BNB radical, cation as well as anion have been undertaken in order to estimate the non-adiabatic coupling terms (NACT) between different pairs of the low-lying states. Numerical values of NACT’s have been used to analyze the possibility of symmetry breaking of different states of the taken species.

Graphical Abstract

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BNB(−，0，+)的对称性破缺:来自非绝热相互作用的分析

通过计算状态平均完全活性空间自一致场(SA-CASSCF)，然后对BNB自由基、阳离子和阴离子的低洼态进行多参考构型相互作用(MRCI)处理，以估计不同低洼态对之间的非绝热耦合项(NACT)。用NACT的数值分析了所选物质不同状态对称性破缺的可能性。图形抽象

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Chemical Sciences Chemistry-General Chemistry

CiteScore

2.90

自引率

5.90%

发文量

107

审稿时长

12 months

期刊介绍： Journal of Chemical Sciences is a monthly journal published by the Indian Academy of Sciences. It formed part of the original Proceedings of the Indian Academy of Sciences – Part A, started by the Nobel Laureate Prof C V Raman in 1934, that was split in 1978 into three separate journals. It was renamed as Journal of Chemical Sciences in 2004. The journal publishes original research articles and rapid communications, covering all areas of chemical sciences. A significant feature of the journal is its special issues, brought out from time to time, devoted to conference symposia/proceedings in frontier areas of the subject, held not only in India but also in other countries.