THEORETICAL CALCULATIONS FOR LOW-LYING ADIABATIC STATES OF BE2+

被引：16

作者：

HOGREVE, H ^{[1
]}

机构：

[1] HAHN MEITNER INST KERNFORSCH BERLIN GMBH,W-1000 BERLIN 39,GERMANY

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 187卷 / 05期

关键词：

D O I：

10.1016/0009-2614(91)80286-7

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 lowest bound states in the 2-SIGMA(u,g) and 2-PI(u,g) symmetry subspaces of the molecular ion Be2+ are studied within the adiabatic approximation. Using the MRDCI procedure and large Gaussian basis sets, the corresponding potential energy curves are calculated; vibrational-rotational energy levels are then obtained by solving the rovibronic Schrodinger equation. The ground state of Be2+ is found to have 2-SIGMA(u)+ symmetry with equilibrium distance R(e) = 2.236 angstrom and dissociation energy D(e) = 2.01 eV. Various possibilities for transitions between the computed adiabatic curves are discussed.

引用

页码：479 / 486

页数：8

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