An approximate and economical method has been developed to derive the quadratic potential functions using a combination of the CNDO/Force method and the compliance constant approach. This new approach has been used to determine the force constants and harmonic vibrational frequencies for the normal and isotopic species of water, ammonia and methane. The results are expressed in terms of internal valence compliance constants.
|Number of pages||8|
|Journal||Journal of Molecular Structure: THEOCHEM|
|Publication status||Published - 1983|