分子電子結(jié)構(gòu)的造型系統(tǒng)
A MODELLING SYSTEM FOR ELECTRONIC STRUCTURES OF MOLECULES
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摘要: 本文敘述了一個(gè)實(shí)用的分子電子結(jié)構(gòu)的造型系統(tǒng),用來(lái)輔助研究分子內(nèi)部的微觀狀態(tài)(如電子波函數(shù)、電荷密度、靜電勢(shì)和空間的分布等)。該造型系統(tǒng)將在VAX-11/780上得到的分子軌道計(jì)算結(jié)果在微機(jī)仿真圖形工作站用三維網(wǎng)格圖和云霧狀點(diǎn)圖表示出來(lái)。它為研究分子內(nèi)部電子結(jié)構(gòu)以及新材料的設(shè)計(jì)提供了有效的輔助工具。本文以抗腫瘤藥物分子為研究對(duì)象,取得了初步結(jié)果。Abstract: A practical electronic structural modelling system is presented. This system can be used to study the distribution of intermolecular microscopic properties, such as electron densities and intermolecular potentials. It includes calculation and representation of molecular properties. Display of map is represented as isometric 3D mesh surface and fuzzy cloud dot map. This system has been used to study the anti-tumor drug, and some results are obtained.
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