Chemically accurate ab initio potential energy surfaces for the lowest {sup 3}A{prime} and {sup 3}A{double_prime} electronically adiabatic states of O({sup 3}P) + H{sub 2}
Journal Article
·
· Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory
The electronic energies of the lowest {sup 3}A{prime} and {sup 3}A{double_prime} states of the O({sup 3}P) + H{sub 2} system were calculated for 951 geometries using MOLPRO. The calculations were fitted by a rotating Morse spline method and independently by a generalized London-Eyring-Polanyi-Sato (LEPS) double-polynomial method. A higher accuracy calculation for 112 of these geometries was also performed for both {sup 3}A{prime} and {sup 3}A{double_prime} to obtain correction potential energy surfaces (PESs) used to raise the accuracy of the original surfaces to about 0.3 kcal/mol. The resulting fitted PESs are presented and compared to each other and to a previous empirical LEPS surface.
- Research Organization:
- California Inst. of Tech., Pasadena, CA (US)
- OSTI ID:
- 20026890
- Journal Information:
- Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Journal Name: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory Journal Issue: 11 Vol. 104; ISSN 1089-5639; ISSN JPCAFH
- Country of Publication:
- United States
- Language:
- English
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