Ab Initio Structure and Dynamics of Beryllium Monofluoride and Its Anion

被引：0

作者：

Koput, Jacek ^{[1
]}

机构：

[1] Adam Mickiewicz Univ, Dept Chem, PL-61614 Poznan, Poland

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2024年 / 128卷 / 45期

关键词：

CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; ELECTRON LOCALIZATION; GROUND-STATE; BEF; SINGLE; BORON; ENERGIES; TRIPLE; SPIN;

D O I：

10.1021/acs.jpca.4c06334

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The accurate potential energy functions of beryllium monofluoride, BeF, and its anion, BeF-, have been determined from ab initio calculations using the coupled-cluster approach, up to the CCSDTQP level of approximation, in conjunction with the augmented correlation-consistent core-valence basis sets, aug-cc-pCVnZ, up to septuple-zeta quality. The vibration-rotation energy levels of the two species were predicted to near the "spectroscopic" accuracy. Changes in the electron density distribution upon formation of the Be-F chemical bond are discussed.

引用

页码：9763 / 9770

页数：8

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