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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 17, Number 10
BKCSDE 17(10)
October 20, 1996 

The SCF and CI Study on Vibrational Structures of Triatomic van der Waals Complexes: He-I2 and He-Cl2
Jeonghee Seong, Hosung Sun*
The vibartional energy levels of triatomic van der Waals complexes, e.g., He-I2 and He-Cl2, are studied theoretically. Not only because a weak bond exists in these systems but also because the excited states are of interest, very accurate numerical methods are required to determine vibrational structures of the complexes. The self-consistent-field (SCF) and the configuration interaction (CI) methods are employed to study several low lying bound states. Particularly the useful but approximate SCF method is extensively studied by comparing its results with those of in-principle-accurate CI method. It is found that the SCF method produces reasonable vibrational energy levels when Jacobi coordinates are utilized.
934 - 939
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