Spectroscopic constants for GaAs2-, GaAs2, Ga2As-, and Ga2As

被引:207
作者
Balasubramanian, K [1 ]
机构
[1] Arizona State Univ, Dept Chem & Biochem, Tempe, AZ 85287 USA
关键词
D O I
10.1021/jp993741z
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
Low-lying electronic states of Ga2As-, Ga2As, GaAs2-, and GaAs2 are investigated using complete active space multiconfiguration self-consistent field technique followed by multireference singles + doubles configuration interaction calculations that included 5.5 million configurations. Our computations reveal the existence of two excited states of the Ga2As- anion close to the neutral ground state of Ga2As, which also exhibits two nearly degenerate states of C-s and C-2 upsilon geometries. Assignments to the recently observed anion photodetachment and far-IR spectra are suggested.
引用
收藏
页码:1969 / 1973
页数:5
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