NONEMPIRICAL STUDY OF LOW-LYING ELECTRON-STATES OF TIF MOLECULE BY THE METHOD OF SELF-CONSISTENT FIELD IN THE COMPLETE ACTIVE SPACE

被引：0
|
作者：
AVERYANOV, AS
KHAIT, YG
机构：
来源：
TEORETICHESKAYA I EKSPERIMENTALNAYA KHIMIYA | 1991年 / 27卷 / 04期
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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 method of self-consistent field in full active space has been used to calculate 11 lowest electron stages of experimentally insufficiently studied TiF molecule in the extended bases of the Gauss functions. It is shown that 1(2)DELTA state lies above the basic X4-PHI not more than by 4000 cm-1.
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页码：455 / 458
页数：4
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