A theoretical study of the linear OCuO species

被引：19

作者：

Deng, K ^{[1
]}

Yang, JL ^{[1
]}

Yuan, LF ^{[1
]}

Zhu, QS ^{[1
]}

机构：

[1] Univ Sci & Technol China, Open Lab Bond Select Chem, Hefei 230026, Anhui, Peoples R China

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 111卷 / 04期

关键词：

D O I：

10.1063/1.479406

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：

Density functional calculations are performed to study the linear OCuO molecule in the neutral, cationic, and anionic charge states. The equilibrium bond lengths, vibrational frequencies, and electronic configurations are obtained. A theoretical assignment for the features in the photoelectronic spectrum is given at the local spin-density approximation level. Our results compare well with the available experimental results and show that the ground state of the OCuO molecule is the doublet ((2)Pi(g)). (C) 1999 American Institute of Physics. [S0021-9606(99)30627-9].

引用

页码：1477 / 1482

页数：6

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