Erratum: Semiempirical VB calculation of the (H2I2) interaction potential
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 ...
متن کاملSemiempirical Calculation of Conformational Structure of 2,4-Disubstituted Pentanes
The conformational structure of a series of 2,4-disubstituted pentanes (substituents F, Cl, Br, I, CN, CH3, H) has been calculated, taking account of three types of interactions: dispersion interactions, dipole-dipole interactions, and the three-fold barrier of the C-C bond. Dihedral angles have been adjusted so as to attain the local potential energy minimum for each conformer. The results of ...
متن کاملab 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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Hydrocarhon free radicals play a very important role in many thermalchemistry processes. including combustion. petroleum and coal coking, coal liquefaction and pyrolysis. oil shale retorting, thermal stability of fuels as well as free rddiciij polymerization. To obtain heats of formation (AH",) of the radicals is very essential for the fundamental understanding of thermal chemistry and mechanis...
متن کاملSemiempirical Calculation of the Rotational Barrier and Valence Force Constants in Fluorocarbonylsulfenyl Chloride
The rotational barrier about the C S bond in fluorocarbonylsulfenyl chloride [FC(0)SC1] is investigated using the C N D O method. The results confirm the existence of planar eis and trans conformers and the higher stability of the latter, as suggested by previous vibrational results. The valence force constants in FC(0)SC1 were also calculated and the values obtained compare favourably with res...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1973
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1679328