The use of the promolecular charge density to approximate the penetration contribution to intermolecular electrostatic energies
The use of the promolecular charge density to approximate the penetration contribution to intermolecular electrostatic energies
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DOI：
10.1016/j.cplett.2005.10.103
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发表时间：
2006-01-25
影响因子：
2.8
通讯作者：
Spackman, MA
中科院分区：
文献类型：
--
作者：
Spackman, MA
分子间的静电相互作用能通常用原子多极上的有限展开来近似，尽管它低估了确切的静电能。原分子电荷密度之间的库仑能（球形原子之间成对静电能的总和）是缺失（穿透）能的极好近似值，缺失（穿透）能通常很大，并且可以支配精确的静电能。采用不同的(OH)- h -…极性氢原子在一些常见力场中的排斥力-色散势与忽略(OH)- h -…原分子能，表明可以探索包含原分子能来改善电流力场。(c) 2005 Elsevier B.V.版权所有
The electrostatic interaction energy between molecules is commonly approximated using a finite expansion over atomic multipoles, although it underestimates the exact electrostatic energy. The Coulombic energy between promolecular charge densities (a sum over pair-wise electrostatic energies between spherical atoms) is an excellent approximation to the missing (penetration) energy, which is often large and can dominate the exact electrostatic energy. The use of a different (OH)-H-... repulsion-dispersion potential for 'polar' hydrogen atoms in some common force fields is directly related to the neglect of the (OH)-H-... promolecule energy, suggesting that inclusion of promolecular energies be explored to improve current force fields. (c) 2005 Elsevier B.V. All rights reserved.