The ab initio interaction energies of the rare gas-cyclopropane (RG-CP) complexes were evaluated. The ab initio values were reproduced by intermolecular potential energy surfaces (IPES) after fitting the ab initio values to appropriate analytic functions. The ab initio IPES was also used to calculate the bound van der Waals states of the RG-CP complexes. Results of the basis set analysis confirmed that the midbond functions were essential in ab initio studies of large van der Waals complexes. The difference between the ab initio and empirical IPES was observed to be smaller in Ne-CP. The energy spectra observed from both was also observed to be similar.

The helium-, neon-, and argon-cyclopropane van der waals complexes: Ab initio ground state intermolecular potential energy surfaces and intermolecular dynamics

Koch, Henrik;
2001

Abstract

The ab initio interaction energies of the rare gas-cyclopropane (RG-CP) complexes were evaluated. The ab initio values were reproduced by intermolecular potential energy surfaces (IPES) after fitting the ab initio values to appropriate analytic functions. The ab initio IPES was also used to calculate the bound van der Waals states of the RG-CP complexes. Results of the basis set analysis confirmed that the midbond functions were essential in ab initio studies of large van der Waals complexes. The difference between the ab initio and empirical IPES was observed to be smaller in Ne-CP. The energy spectra observed from both was also observed to be similar.
2001
Physics and Astronomy (all); Physical and Theoretical Chemistry
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11384/69779
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