APPLICATION OF SELF-CONSISTENT-FIELD ABINITIO CALCULATIONS TO ORGANIC-MOLECULES .3. EQUILIBRIUM STRUCTURE OF WATER, METHANOL AND DIMETHYL ETHER, GENERAL VALENCE FORCE-FIELD OF WATER AND METHANOL SCALED ON EXPERIMENTAL FREQUENCIES
APPLICATION OF SELF-CONSISTENT-FIELD ABINITIO CALCULATIONS TO ORGANIC-MOLECULES .3. EQUILIBRIUM STRUCTURE OF WATER, METHANOL AND DIMETHYL ETHER, GENERAL VALENCE FORCE-FIELD OF WATER AND METHANOL SCALED ON EXPERIMENTAL FREQUENCIES
复制标题
DOI：
10.1080/00268977600102511
复制
发表时间：
1976-01-01
影响因子：
1.7
通讯作者：
ALTONA, C
中科院分区：
文献类型：
--
作者：
BLOM, CE;OTTO, LP;ALTONA, C
采用扩展的（4-31G）基集，从初始能量出发，计算了乙烷、丙烷和环丙烷的完全气相流。提出了一种尺度因子法，将初始力常数按比例缩小，以再现实验振动频率。后者摘自文献。研究发现，在这一系列分子中，尺度因子是可转移的。用6个尺度因子计算了乙烷、丙烷和环丙烷以及一系列氘化类似物的180个振动频率。观测频率与计算频率之间的平均差异为10.4 cm-1或0.74%。与最小基集（STO-3G）和INDO计算得到的力常数进行了比较。
The complete GVFF of ethane, propane and cyclopropane has been calculated fromab initioenergies using an extended (4–31G) basis set. A scale factor method was developed to scale down theab initioforce constants in order to reproduce the experimental vibrational frequencies. The latter were taken from the literature. It was found that scale factors were transferable in the present series of molecules. A total of 180 vibrational frequencies of ethane, propane and cyclopropane and of a series of deuterated analogues were calculated using six scale factors. The average difference between the observed and the calculated frequencies amounted to 10·4 cm-1or 0·74 per cent. A comparison was made with force constants obtained from minimal basis set (STO-3G) and INDO calculations.