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Potential energy surface of the (H2)2 dimer: an MP2 study |
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| Authors: | Bohdan Schneider Pavel Hobza Rudolf Zahradník |
| Affiliation: | (1) Research Institute for Pharmacy and Biochemistry, Kou!["rcaron"]("/content/j476j6511460265v/xlarge345.gif") imská 17, CS-130 60 Prague 3, Czechoslovakia;(2) Institute of Hygiene and Epidemiology, !["Scaron"]("/content/j476j6511460265v/xlarge352.gif") robárova 48, CS-100 42 Prague 10, Czechoslovakia;(3) J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, Máchova 7, CS-121 38 Prague 2, Czechoslovakia;(4) Present address: Institute of Organic Chemistry and Biochemistry, Czechoslovak Academy of Sciences, Flemingovo n. 2, CS-16610 Prague 2, Czechoslovakia |
| Abstract: | Fifteen structures of the (H2)2 dimer have been investigated at the MP2/[4s3p] level. The SCF and MP2 (2nd order Møller-Plesser treatment) interaction energies have been corrected for the basis set superposition error. Only the T-shaped structure has been established as a minimum on the potential energy surface. Two equivalent T-shaped structures are connected by a saddle point with a rhomboid structure.Dedicated to Professor J. Koutecký on the occasion of his 65th birthday |
| Keywords: | Hydrogen molecule dimer MP2 stationary points Potential energy surface |
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