THEORETICAL-STUDY OF THE A3-SIGMA--X3-PI TRANSITION IN SIC

被引：27

作者：

LANGHOFF, SR

BAUSCHLICHER, CW

机构：

[1] NASA Ames Research Center, Moffett Field

来源：

JOURNAL OF CHEMICAL PHYSICS | 1990年 / 93卷 / 01期

关键词：

D O I：

10.1063/1.459683

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：

A theoretical study of the A 3Σ- -X 3Π infrared transition in SiC is presented using atomic natural orbital Gaussian basis sets in conjunction with multireference configuration interaction calculations. Dipole moment functions have been computed for both states as well as the A-X electronic transition moment function. The calculations predict that T00 is 3700±200 cm-1, so that the transition recently observed in emission near 4500 cm-1 and assigned to the 0-0 band of the A 3Σ- -X 3Π system of SiC is actually the 1-0 band.

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页码：42 / 44

页数：3

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