Harmonic force constants of formic acid: ab initio results and the uniqueness problem of force fields derived from vibrational data

An ab initio study of the geometry, harm

An ab initio study of the geometry, harmonic and anharmonic force fields, and fundamental vibrational frequencies of cis- and trans- thiolformic acid

✍ Charles W. Bock; Mendel Trachtman; Philip George 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 774 KB

## Abstract The geometry, harmonic and anharmonic force fields, and fundamental vibrational frequencies of __cis__‐ and __trans__‐thiolformic acid are studied __ab initio__ in the 4‐31G basis set. An extensive comparison is made between changes in diagonal and off‐diagonal quadratic and cubic force