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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 19, Number 9
BKCSDE 19(9)
September 20, 1998 

 
Title
The Pontential Energy Surfaces and Dipole Moment Functions of NH2 by ab initio Effective Valence Shell Hamiltonian
Author
Seung Hun Yun, YoungSok Yun, Jong Keun Park, Hosung Sun
Keywords
Abstract
The second order effective valence shell Hamiltonian (Hv), which is based on quasidegencrate many-body perturbation theory, is applied to determining the potential energy surfaces and the dipole moment functions of the various valence states of NH2. The Hv calculated values are found to be in good agreement with those of other ab initio calculations or experiments. It signifies the fact that the Hv is a good ab initio method to describe the energies and properties of various valence states with a same chemical accuracy. Furthermore, it is shown that the lowest (second order for energy and the first order for property) order Hv method is very accurate for small molecules like NH2 and the matrix elements of Hv which are computed only once are all we need to accurately describe all the valence states simultaneously.
Page
985 - 993
Full Text
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