An appraisal of Poincaré-Hopf relation and application to topography of molecular electrostatic potentials.
An appraisal of Poincaré-Hopf relation and application to topography of molecular electrostatic potentials.
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DOI：
10.1063/1.2999558
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发表时间：
2008-11
期刊：
影响因子：
--
通讯作者：
D. Roy;P. Balanarayan;S. Gadre
中科院分区：
文献类型：
--
作者：
D. Roy;P. Balanarayan;S. Gadre
研究了环丙烷、环丁烷、吡啶和苯等几种测试体系的分子静电势(MESP)的Poincaré-Hopf关系。构造了以不同点为中心的适当球体，包括所研究系统的质心，并在相应的球面网格上计算了MESP梯度。这些球体表面的MESP梯度的方向性变化给出了函数的临界点。这是用来开发一种定位MESP临界点的方法。该策略还允许对分子的欧拉特性(EC)进行一般定义，而不受任何区域或空间的影响。此外，还讨论了基组和理论水平对EC的影响。
The Poincaré-Hopf relation is studied for molecular electrostatic potentials (MESPs) of a few test systems such as cyclopropane, cyclobutane, pyridine, and benzene. Appropriate spheres centered at various points, including the center of mass of the system under study, are constructed and the MESP gradient is evaluated on the corresponding spherical grid. The change in directional nature of MESP gradient on the surface of these spheres gives indication of the critical points of the function. This is used for developing a method for locating the critical points of MESP. The strategy also enables a general definition of the Euler characteristic (EC) of the molecule, independent of any region or space. Further, the effect of basis set and level of theory on the EC is discussed.