Computer analysis of infrared and Raman bands of symmetric top molecules
Computer analysis of infrared and Raman bands of symmetric top molecules
复制标题
对称顶部分子的红外和拉曼谱带的计算机分析
DOI：
10.1016/0022-2852(61)90247-8
复制
发表时间：
1961
影响因子：
1.4
通讯作者：
E. Richardson
中科院分区：
文献类型：
--
作者：
S. Brodersen;E. Richardson
本文给出了一个从对称顶分子红外或拉曼波段指定谱线的频率和量子数直接计算转动常数的程序。计算基于最小二乘原理，利用频率上估计的实验误差来获得观测值的相对权重。输出包含所有常数，这些常数可以从给定的转换集合中确定，它们的可能误差，以及所有计算的频率。
This paper presents a program for the direct calculation of the rotational constants from the frequencies and quantum numbers of the assigned lines in an infrared or Raman band of a symmetric top molecule. The calculation is based on the least-squares principle using estimated experimental errors on the frequencies to obtain the relative weights of the observations. The output contains all the constants which may be determined from the given collection of transitions, their probable errors, and all the calculated frequencies.