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Characterization of potential energy curves for H2+ and H2 by local values of electron density

✍ Scribed by C. Amovilli; N.H. March

Book ID
107942589
Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
270 KB
Volume
146
Category
Article
ISSN
0301-0104

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The computation of the potential energy
The computation of the potential energy surface for H2 + OH β†’ H2O + H using ab initio and density functional theory methods
✍ 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