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• W2081201825 abstract "Abstract The potential energy surface of the aniline–argon (An–Ar) complex in the ground electronic state has been investigated by ab initio calculations using second-order Moller–Plesset (MP2) theory. The basis sets for the aromatic molecule and for the argon atom were cc-pvdz and aug-cc-pvtz, respectively. The structure in which the argon atom is opposite to the amino hydrogens ( anti conformer) is found to be more stable than the structure in which the argon atom and the amino hydrogens are on the same side of the ring ( syn conformer). The calculated binding energies for the two conformers are 407 and 393 cm −1 , respectively. The introduction of diffuse orbitals for the aniline molecule using an aug-cc-pvdz basis set does not affect the relative stability of the two conformers. The calculated intermolecular distance, structure and rotational constants of the An–Ar complex reproduce satisfactorily the experimental data." @default.
• W2081201825 created "2016-06-24" @default.
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• W2081201825 date "1999-11-01" @default.
• W2081201825 modified "2023-10-18" @default.
• W2081201825 title "The aniline–argon van der Waals complex: ab initio second-order Møller–Plesset study of the potential energy surface in the ground electronic state" @default.
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• W2081201825 doi "https://doi.org/10.1016/s0301-0104(99)00281-5" @default.
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