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Infrared Spectra and Theoretical Calculations of BSe and BSe: The Pseudo-Jahn-Teller Effect.

作者信息

Ji Ting, Zhu Bixue, Zhao Jie, Yu Wenjie, Wang Xuefeng

机构信息

Key Laboratory of Macrocyclic and Supramolecular Chemistry of Guizhou Province, Guizhou University, Guiyang 550025, China.

School of Chemical Science and Engineering, Tongji University, Shanghai 200092, China.

出版信息

J Phys Chem A. 2021 May 6;125(17):3606-3613. doi: 10.1021/acs.jpca.1c01345. Epub 2021 Apr 23.

DOI:10.1021/acs.jpca.1c01345
PMID:33891822
Abstract

Matrix isolation infrared spectroscopy has been employed to study the reaction of laser-ablated boron atoms with hydrogen selenide in a 5 K solid argon matrix. On the basis of the isotopic shifts as well as the theoretical frequency calculations, triatomic molecule BSe and its anion BSe were identified. Both BSe and BSe were predicted to have symmetric structures with nearly identical structure parameters and bond strengths by quantum chemical calculations. Whereas the observed antisymmetric B-Se stretching frequency of BSe is much lower than that of BSe, the anomalously low antisymmetric B-Se stretching frequency of BSe is attributed to a pseudo-Jahn-Teller effect due to the mixing of the XΠ ground state with the AΠ excited state. In addition, HBSe, HBSe, and HSeBSe molecules were produced in the reaction.

摘要

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