| 用诱导自洽方法计算振动力常数的程序 |
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| 引用本文： | 刘异,王秀珍.用诱导自洽方法计算振动力常数的程序[J].计算机与应用化学,1994,11(1):16-20. |
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| 作者姓名： | 刘异 王秀珍 |
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| 作者单位： | 北京大学化学系 |
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| 摘 要： | 本文介绍了用诱导自洽方法计算振动力常数的程序，简单说明方法的原理，详细介绍程序的结构及功能，以及输入格式和输出结果。利用本程序可以根据振动光谱实验数据（振动基频，同位素频移，Ｃｏｒｉｏｌｉｓ偶合常数等）方便地计算出力常数。
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| 关 键 词： | 振动 力常数 诱导自洽 光谱 |
A PROGRAM FOR DETERMINATION OF MOLECULAR VIBRATIONAL FORCE CONSTANTS BY THE METHOD OF INDUCING TO SELF-CONSISTENCY |
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| Liu Yi,Wang Xiuzhen,Li Lemin.A PROGRAM FOR DETERMINATION OF MOLECULAR VIBRATIONAL FORCE CONSTANTS BY THE METHOD OF INDUCING TO SELF-CONSISTENCY[J].Computers and Applied Chemistry,1994,11(1):16-20. |
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| Authors: | Liu Yi Wang Xiuzhen Li Lemin |
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| Abstract: | In this paper a program for determination of molecular vibrational force constants by the method of inducing to self-consistency has been proposed.The principle of the method is briefly describled.The structure and function,as well as the input and output of the program is presented in detail.With the program the vibrational force constants can be calculated conveniently by use of the experimental spectra data such as the fundamental.vibrational frequencies,the isotope shift data and the Coriolis coupling coefficients. |
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| Keywords: | Vibration Force constants Inducing to self-consistency ISCVIB program |
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