一氟化铍及其阴离子的 Ab Initio 结构和动力学。

IF 2.7 2区化学 Q3 CHEMISTRY, PHYSICAL

The Journal of Physical Chemistry A Pub Date : 2024-11-14 Epub Date: 2024-11-04 DOI:10.1021/acs.jpca.4c06334

Jacek Koput

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引用次数: 0

摘要

通过使用达到 CCSDTQP 近似水平的耦合簇方法，结合达到七重zeta 质量的增强相关一致核价基集 aug-cc-pCVnZ，进行原子序数计算，确定了一氟化铍 BeF 及其阴离子 BeF- 的精确势能函数。对这两种物质的振动旋转能级的预测接近 "光谱 "精度。讨论了形成 Be-F 化学键时电子密度分布的变化。

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Ab Initio Structure and Dynamics of Beryllium Monofluoride and Its Anion.

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.

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来源期刊

The Journal of Physical Chemistry A 化学-物理：原子、分子和化学物理

CiteScore

5.20

自引率

10.30%

发文量

922

审稿时长

1.3 months

期刊介绍： The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.