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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 10, Number 4
BKCSDE 10(4)
April 20, 1989 

 
Title
The ab Initio Calculation of the Spectroscopic Properties of FO and FO+
Author
Eun-Mo Sung
Keywords
Abstract
The spectroscopic properties of FO+ and FO were investigated by ab initio calculation. Several different levels of theory, MP3/6-31G*, MP4/6-311G* and CISD/6-31G*, were tried and compared with experimental results of FO. In the overall performance the CISD showed the best agreement. Based on these results the spectroscopic constants of FO+ are predicted.
Page
377 - 381
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