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Improved potential functions for bent AB2 molecules: Water and ozone

✍ Scribed by G.D Carney; L.A Curtiss; S.R Langhoff


Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
704 KB
Volume
61
Category
Article
ISSN
0022-2852

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The computation of the potential energy
✍ Branko S. Jursic πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 137 KB πŸ‘ 2 views

The reaction energy profile for H q OH Β¬ H q H O was computed 2 2 using HF, MP2, MP4, QCISD, G1, G2, and G2MP2 ab initio methods. In addition, the Ε½ . B3LYP, B3P86, B3PW91, BLYP, BP291, and SVWN density functional theory DFT methods were also used. All the ab initio methods, with the exception of th