Electronic Resource
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
29 (1986), S. 1067-1076
ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Use of the London-Eyring-Polanyi + 3-Center + power-series (LEP-3C-PS) analytical potential as a fit to potential energy surfaces (PES) which are known numerically only are suggested. This analytical fit was performed for the diatomics-in-molecules + 3 Center (DIM-3C) PES of HCl2 and HI2 systems. The HCl2 analytical LEP-3C-PS potential was used for classical trajectory calculations of the Cl' + HCl → HCl' + Cl reaction. The rate constant obtained from these calculations for T = 358° K is 1.95 X 109 cm3/mol sec which is close to the experimental value of 2.5 109 cm3/mol sec.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560290506
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