椭球原子最小基迭代持股人分解。

IF 5.5 1区 化学 Q2 CHEMISTRY, PHYSICAL
Anker M. H. Nielsen,  and , Frank Jensen*, 
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引用次数: 0

摘要

将分子电子密度分解为原子贡献的最小基迭代持股人(MBIS)方法从球形原子盆扩展到椭球形原子盆。尽管更灵活的参数化,导出的原子多极矩不能系统地改善分子多极矩和静电势的再现,相对于分解成球形原子密度。分解可以精确地再现分子多极矩,在目前的工作中扩展到十六极矩,这稍微提高了再现静电势的能力。椭球体分解的一个副产物是一组描述电子密度随离原子核距离的各向异性衰减的原子参数,这可能有助于开发用于力场的各向异性原子参数,也有助于定义用于量子晶体学的各向异性原子密度。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Minimal Basis Iterative Stockholder Decomposition with Ellipsoidal Atoms

Minimal Basis Iterative Stockholder Decomposition with Ellipsoidal Atoms

The minimal basis iterative Stockholder (MBIS) decomposition of molecular electron densities into atomic contributions is extended from spherical to ellipsoidal atomic basins. Despite the more flexible parametrization, the derived atomic multipole moments do not systematically improve the reproduction of molecular multipole moments and electrostatic potentials relative to a decomposition into spherical atomic densities. The decomposition can be constrained to exactly reproduce molecular multipole moments, in the present work extended up to hexadecapole moments, and this slightly improves the ability to reproduce the electrostatic potential. A byproduct of the ellipsoidal decomposition is a set of atomic parameters that describe the anisotropic decay of the electron density with distance from the nucleus, and this may be useful in developing anisotropic atomic parameters for use in force fields as well as for defining anisotropic atomic densities for use in quantum crystallography.

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来源期刊
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation 化学-物理:原子、分子和化学物理
CiteScore
9.90
自引率
16.40%
发文量
568
审稿时长
1 months
期刊介绍: The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.
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