Ab Initio Calculation for the Interaction Energy of He–He+
نویسندگان
چکیده
منابع مشابه
Ab initio interaction potential of methane and carbon dioxide: Calculation of second-virial coefficient
An interaction potential at different orientation for the CH4 and CO2 complex was derived at theB3LYP level of theory and 6-31+G* basis sets. The potential energy surface was computed on somemolecular geometries. The complete basis set limit of the interaction energies were fitted to wellknownanalytical functions. To determine the second virial coefficients B, U(r) is used to obtain themodel’s ...
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ژورنال
عنوان ژورنال: Bulletin of the Chemical Society of Japan
سال: 1989
ISSN: 0009-2673,1348-0634
DOI: 10.1246/bcsj.62.633