Modified Semiempirical Approach to the H3 Potential-Energy Surface
- 1 December 1967
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 47 (11) , 4751-4757
- https://doi.org/10.1063/1.1701693
Abstract
A modification of the Porter—Karplus potential‐energy surface for H3 is formulated in which maximum use is made of diatomic potential‐energy functions for both H2 and H2+. In this formulation, the classical barrier height is found to vary by several kilocalories when scaling functions are altered slightly or when three‐center integrals are ignored. Results are compared with several other semiempirical surfaces and with presently available a priori calculations.Keywords
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