Title: Theoretical analysis of the structure and bonding of the van der Waals cluster N2…C5H5
Abstract: Abstract The van der Waals interaction between N 2 and C 5 H 5 is studied using ab initio second-order perturbation theory with extensive basis sets. Relevant parameters of the electrostatic and induction interaction are obtained. The lowest energetic structure is obtained with C 5 H 5 in C 2 v symmetry and N 2 parallel to the C 5 H 5 plane. The results obtained using C 5 H 5 in C 2 v symmetry are in excellent agreement with the empirically inferred values of the intermolecular distance and binding energy. The influence of the basis set superposition error is analyzed. Our best result gives an intermolecular distance of 3.36 A and a binding energy of ∼ 400 cm −1 .
Publication Year: 1998
Publication Date: 1998-04-01
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 1
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