期刊
JOURNAL OF CHEMICAL PHYSICS
卷 115, 期 8, 页码 3792-3803出版社
AMER INST PHYSICS
DOI: 10.1063/1.1387979
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A multiconfigurational self-consistent reaction field (MCSCRF) method is presented for solvation of a molecule on a metal surface. We assume that the molecular system is enclosed in a half-spherical cavity and adsorbed on the surface of a perfect conductor. The half-spherical cavity is embedded in a linear, homogeneous, isotropic dielectric medium. A multiconfigurational self-consistent reaction field linear response method is presented for calculating frequency dependent polarizabilities as well as electronic excitation energies and transition moments of a solvated molecule on a metal surface. (C) 2001 American Institute of Physics.
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