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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 14, Number 4
BKCSDE 14(4)
April 20, 1993 

 
Title
Quantum Mechanical Calculation of Spectroscopic Constants of ClO and ClO+
Author
Hae-Sun Song, Eun-Mo Sung
Keywords
Abstract
The ab initio calculations were performed on ClO and ClO+ using the configuration interaction and Mφller-Plesset methods of several different levels of approximation. Three different basis sets, 66 contracted Gaussian-type orbitals,6-31G* and 6-311G*, were employed in this calculation. The results of calculation were compared with the experimental values of ClO. The values from the calculation with 66cGTO basis set gave excellent agreement with the experimental values. The spectroscopic constants of ClO+ were also predicted.
Page
476 - 480
Full Text
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