Current time in Korea 17:25 Nov 29 (Sun) Year 2020 KCS KCS Publications
KCS Publications
My Journal  Log In  Register
HOME > Search > Browsing(BKCS) > Archives

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 

Quantum Mechanical Calculation of Spectroscopic Constants of ClO and ClO+
Hae-Sun Song, Eun-Mo Sung
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.
476 - 480
Full Text