In:
Journal of Theoretical and Computational Chemistry, World Scientific Pub Co Pte Ltd, Vol. 03, No. 04 ( 2004-12), p. 543-553
Abstract:
The conception of partial potential energy surface (PPES) is presented in this paper. PPES can be abstracted from complete potential energy surface (CPES), therefore, it can be constructed with ab initio quantum chemical method. For the systems of H + H 2 → H 2 + H , I + HI → IH + I and I - + HI → IH + I - , the construction and applications of PPES are proposed as typical examples. It can be seen that the applications of PPES demonstrate remarkable virtues in the analysis of reaction mechanism and the formation of scattering resonance states.
Type of Medium:
Online Resource
ISSN:
0219-6336
,
1793-6888
DOI:
10.1142/S0219633604001197
Language:
English
Publisher:
World Scientific Pub Co Pte Ltd
Publication Date:
2004
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