晶体中离子极化率的压力依赖性

Computers & chemistry Pub Date : 2001-09-01 DOI:10.1016/S0097-8485(00)00107-8

Maria Carolina Monard , Jorge A.O. Bruno , Joaquina Faour , Alicia Batana

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引用次数: 7

摘要

在Maple V中开发了一个程序，该程序允许在新方法的基础上计算阴离子和阳离子的极化率，并扩展了以前开发的方法。此外，给出了∂ri/∂p的另一种求值方法。对于给定的盐，即使没有高压下的实验数据，也可以计算∂αtotal/∂p的值。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Pressure dependence of ionic polarizabilities in crystals

A program in Maple V is developed that allows for the calculation of polarizabilities of both anions and cations on the basis of a new method and of the extension of the one developed previously. Furthermore, an alternative way of evaluation of ∂r_i/∂p is given. Values of ∂α_total/∂p can be evaluated for a given salt even when experimental data at high pressures are not available.

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Computers & chemistry

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