Ab initio Studies on the Molecular Complexes Between CO2 and HCN, NH3 or H2O

Abstract

Abstract: All of the geometries of the title complexes are optimized by the energy gradient technique based on ab initio SCF MOby using 3-21Gbasis.The results show that the molecular complexes CO₂-HCN, CO₂-NH₃, CO₂-H₂O all have T-shaped equilibrium structures.The van der Waals'bond lengths of the three complexes are 0.2865, 0.2775 and 0.2543 nm, respectively.The binding energies are 14.8, 27.0 and 31.2 kJ/mol, respectively.The results of energy decomposition show that the interaction energy INTis mainly contributed by the electrostatic interaction ESand is slightly by the charge transfer energy CT.

Key words: Molecular complex, CO₂-HCN, CO₂-NH₃, CO₂-H₂O, Energy decomposition

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XU Sen, FANG De-cai, FU Xiao-yuan . Ab initio Studies on the Molecular Complexes Between CO₂ and HCN, NH₃ or H₂O[J]. Chem. J. Chinese Universities, 1992, 13(1): 78.

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Ab initio Studies on the Molecular Complexes Between CO₂ and HCN, NH₃ or H₂O

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