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2003-2022 全部
为您找到包含“Ab initio methods”的内容共2

Fang Wang ,Wang Haijun

Ab initio calculations were carried out for system of CFCs (CFC-11, CFC-12, CFC-13) with CO2, and twelve stable configurations were obtained with no imaginary frequencies. To obtain the interaction energies of these complexes, single-point energy calculations with basis set superposition error (BSSE) correction were carried out at MP2/aug-cc-pvdz and MP2/aug-cc-pvtz levels. The analyses of charge transfer and the atoms in molecules theory (AIM) were used to analyze the nature of the interaction. The results of theoretical calculation indicate that there is the weak interaction as well as the presence of C朇l晻昈 type halogen bonding and C朏晻昈 bonds in these complexes, and which provided some information and data for studying environment problem.

2009-01-06

Jiangnan University ,Jiangnan University

#Chemistry#

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FangWang

Ab initio calculations have been performed on a complex of CFCl3 with SO2. Ten stable configurations are found with no imaginary frequencies using the Møller–Plesset second-order perturbation (MP2) method. In the seven configurations, CFCl3 with SO2 connect by three non-covalent bonds, such as Cl•••O, F•••O, Cl•••S or F•••S, in the one configuration, they connect by two Cl•••S non-covalent bonds, and the other two configurations contain only one non-covalent bond. The NBO analysis has revealed that the n(Cl) → σ*(S–O) interaction gives the strongest stabilization to these complexes and the charge transfer is not main factor in the weak intermolecular interactions in these complexes. The atoms in molecules theory (AIM) has been used to analyze the nature of the interaction. The results of theoretical calculation indicate that there is the weak interaction between CFCl3 and SO2 compounds as well as Cl•••O and Cl•••S interactions occupy bigger proportion for the system. The interactions seem to be very significant as a driving force influencing the arrangement of molecules.

2009-01-07

Jiangnan University

#Chemistry#

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