Visualization of the Electrostatic Potential and Lines of Electric Force around a Molecule

• NISHIMOTO Masanobu

  School of Computer and Cognitive Sciences, Chukyo University

• HATANO Yasuyo

  School of Computer and Cognitive Sciences, Chukyo University

Bibliographic Information

Other Title

• 分子のまわりの静電ポテンシャル、電気力線の可視化

Abstract

In the present work, we have developed a software on the basis of the graphic tool AVS (Application Visualization System). By using it, three-dimensional quantities such as electrostatic potential and lines of electric force are visualized with a molecular skelton. A picture of lines of electric force around a molecule is useful for understanding of mechanism of chemical reaction. In hydrolysis, for example, the picture leads us to predict which atom would be attacked by a nucleophilic reagent. We applied this software to interpret the hydrolysis reaction on a metal complex, NH_2CH_2COOMgNH_2CH_2COOCH_3. For this molecular system, we will show several pictures including isosurfaces of electrostatic potential and lines of electric force. They are calculated from effective net charges placed on nuclei which are obtained by the ab initio molecular orbital method.

Journal

• IPSJ SIG Notes

  IPSJ SIG Notes 61 13-18, 1996-05-24

  Information Processing Society of Japan (IPSJ)

Details

• CRID: 1570854177223922816
• NII Article ID: 110002932181
• NII Book ID: AN10463942
• Text Lang: ja
• Data Source:
  • CiNii Articles