Journal of Molecular Catalysis A-Chemical, Vol.158, No.1, 399-403, 2000
Analysis of the ab-initio force-fields of the polyatomic molecules followed by solution of the inverse spectral problem
An effective technique of ab-initio force constant correction to fit theoretical vibrational frequencies to experimental ones was proposed. For CH3X (X = F,Cl, Br, I) molecules, refined force constants were obtained and analyzed.