The use of a point polarizable dipole in intermolecular potentials for water

被引:24
作者
Alfredsson, M
Brodholt, JP
Hermanson, K
Vallauri, R
机构
[1] Uppsala Univ, Angstrom Lab, SE-75121 Uppsala, Sweden
[2] UCL, Dept Geol Sci, London WC1E 6BT, England
[3] Univ Trent, Ist Nazl Fis Mat, I-38050 Trento, Italy
[4] Univ Trent, Dipartimento Fis, I-38050 Trento, Italy
关键词
D O I
10.1080/00268979809482382
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
The total dipole moment of a pair of isolated water molecules that employ a point polarizable dipole is compared with the total dipole moment obtained from MP4 calculations for the same intermolecular orientation and distance. At all reasonable intermolecular distances, the point dipole models give total dipole moments that are generally in very good agreement with MP4. This suggests that the point polarizable dipole approximation for water is reasonable and that the high dipole moments obtained frequently in molecular simulations of polarizable water must be attributed to something other than the inadequacy of the point dipole approximation.
引用
收藏
页码:873 / 876
页数:4
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