Analytic IPS functions obtained by fitting to CCSD(T) ab initio results yielded good agreement with experiment for the benzene-Ar and benzene-N2complexes. In both cases, rotational-constant and intermolecular-level-structure data from experiment were reproduced in calculations employing such IPSs. It was shown that a similar situation applies to benzene-He.
Computational and experimental investigation of intermolecular states and forces in the benzene-helium van der Waals complex
Koch, Henrik
2003
Abstract
Analytic IPS functions obtained by fitting to CCSD(T) ab initio results yielded good agreement with experiment for the benzene-Ar and benzene-N2complexes. In both cases, rotational-constant and intermolecular-level-structure data from experiment were reproduced in calculations employing such IPSs. It was shown that a similar situation applies to benzene-He.File in questo prodotto:
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