Flurchick K, Bartolotti L
North Carolina Supercomputing Center, Research Triangle Park, Durham 27709, USA.
J Mol Graph. 1995 Feb;13(1):10-3, 50. doi: 10.1016/0263-7855(94)00010-p.
In this article scientific visualization techniques that allow for the interactive computation and display of molecular structures and properties are presented. The electronic properties are computed and displayed using the application visualization system (AVS). By combining the visualization techniques of AVS with an orbital description of molecular systems, a better understanding of the electronic behavior of the systems can be achieved. Molecular properties such as the electrostatic potential and chemical reactivity index (the Fukui function) are computed and mapped onto isodensity displays of the electron density of the system.
本文介绍了用于分子结构和性质的交互式计算与显示的科学可视化技术。利用应用可视化系统（AVS）计算并显示电子性质。通过将AVS的可视化技术与分子系统的轨道描述相结合，可以更好地理解这些系统的电子行为。计算诸如静电势和化学反应性指数（福井函数）等分子性质，并将其映射到系统电子密度的等密度显示图上。
