ISSN:
1432-2234
Keywords:
CNDO force method
;
Optimum geometry and force fields
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract CNDO/Force calculations have been performed on a series of molecules, H2CO, F2CO, CF4, CHF3, CH2F2 and CH3F. The optimum geometries and force fields are reported. It is found that the method can successfully predict the geometries of polyatomic molecules. The bending force constants and interaction force constants are, in general, comparable with experimental values both with respect to sign and magnitude. The stretching force constants have higher values than the experimental force constants. However, the trend in stretching force constants of a series of molecules is comparable with that of the corresponding experimental values.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00547258
Permalink
