Theoretical spectroscopic constants of the GaN molecule

被引：11
|
作者：
Mochizuki, Y
Tanaka, K
机构：
[1] Japan Sci & Technol Corp, CCSE, Japan Atom Energy Res Inst, Meguro Ku, Tokyo 1530061, Japan
[2] Univ Electrocommun, Div Nat Sci, Tokyo 1828585, Japan
来源：
THEORETICAL CHEMISTRY ACCOUNTS | 1999年 / 101卷 / 04期
关键词：
gallium nitride; semi-core electrons; near degeneracy; size consistency; multi-reference coupled pair approximation;
D O I：
10.1007/s002140050443
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：
Fourth-order multi-reference coupled pair approximation (MRCPA-4) calculations were performed to predict spectroscopic constants of the gallium nitride (GaN) diatomic molecule. The calculations showed that the ground state is (3)Sigma(-) but that the (3)Pi state is low lying and separated from the former by 0.5 eV. The contribution of the correlations among the Ga 3d semi-core electrons was found to be crucial for a quantitative description of the molecule.
引用
收藏
页码：292 / 296
页数：5
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