A SYSTEMATIC MODEL POTENTIAL FOR LI+-H2O

被引:11
作者
WHEATLEY, RJ
HUTSON, JM
机构
[1] Department of Chemistry, University of Durham, Durham, DH1 3LE, South Road
关键词
D O I
10.1080/00268979500100621
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A new model potential is constructed for Li+-H2O, based largely on ab initio calculations of the monomer wavefunctions. The electrostatic energy is calculated using distributed multipoles, the induction and dispersion energies are calculated using damped multipole series, and the repulsion energy is assumed to be proportional to the charge density overlap integral. The model potential has a shallower well than most previous potentials; the smaller well depth is in agreement with new high-level supermolecule ab initio calculations. Spectroscopic data for Li+-H2O are not yet available, but will provide a rigorous test of the potential, so bound-state calculations of intermolecular vibration-rotation energy levels are performed in this work. The fundamental vibrational wave-numbers are found to be 357 cm-1, 538 cm-1 and 532 cm-1 for the out-of-plane bend, in-plane bend and intermolecular stretch vibrations, respectively.
引用
收藏
页码:879 / 898
页数:20
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