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Rotational excitation of Na2 by the He impact on a model potential energy surface

✍ Scribed by Elisabetta Berbenni; Paul McGuire


Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
371 KB
Volume
45
Category
Article
ISSN
0009-2614

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Ab initio MO calculation on the energy b
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Ab initio MO calculations are reported for the C,, -symmetric penetration of C6H6 and C6 H6+' by a helium atom. At the highest level of theory (MP2/6-31G"//MP2/3-21G') barriers of 10.7 and 9.4 eV are obtained. The calculated binding energy of a helium atom to benzene is negligible. These computation