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Computation of resonance energies and widths in e ± H collisions using the stabilization method

✍ Scribed by Utpal Roy

Book ID
107678961
Publisher
Springer-Verlag
Year
2009
Tongue
English
Weight
182 KB
Volume
83
Category
Article
ISSN
0019-5480

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The reaction energy profile for H q OH ¬ H q H O was computed 2 2 using HF, MP2, MP4, QCISD, G1, G2, and G2MP2 ab initio methods. In addition, the Ž . 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