The ab initio model potential method. Second series transition metal elements
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: The Journal of Chemical Physics
سال: 1990
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.459580