Ab initio ground-state potential energy functions of beryllium monohydride ions: BeH+ and BeH-

被引：9

作者：

Koput, Jacek ^{[1
]}

机构：

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

来源：

JOURNAL OF CHEMICAL PHYSICS | 2013年 / 139卷 / 10期

关键词：

CONFIGURATION-INTERACTION METHOD; SPECTROSCOPIC CONSTANTS; ELECTRONIC-STRUCTURE; DIATOMIC HYDRIDES; MOLECULE; APPROXIMATION; AFFINITIES; DIMER;

D O I：

10.1063/1.4820403

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 ground-state potential energy functions of beryllium monohydride (BeH) cation and anion have been determined from ab initio calculations using the multi-reference averaged coupled-pair functional (MR-ACPF) method in conjunction with the correlation-consistent core-valence basis sets up to septuple-zeta quality. The effects of electron correlation beyond the MR-ACPF level of approximation, as well as the scalar relativistic and adiabatic corrections were taken into account. The vibration-rotation energy levels of the BeH, BeD, and BeT isotopologues of both ions were predicted to near "spectroscopic" accuracy. The results can be useful in a future experimental detection of the BeH anion by high-resolution vibration-rotation spectroscopy. (C) 2013 AIP Publishing LLC.

引用

页数：7

共 31 条

[1] Calculations of the ground states of BeH and BeH+ without the Born-Oppenheimer approximation [J].