Quantum chemical predictions of the vibrational spectra of polyatomic molecules. The uracil molecule and two derivatives.
This work describes the different scaling procedures used to correct the quantum-chemical theoretical predictions of the IR and Raman vibrational wavenumbers. Examples of each case are shown, with special attention to the uracil molecule and some derivatives. The results obtained with different semiempirical and ab initio methods, and basis sets, are compared and discussed. A comprehensive compendium of the main scale factors and scaling equations available to obtain the scaled wavenumbers is also shown.
Palafox
Mauricio Alcolea
MA
Departamento de Quimica-Fisica I (Espectroscopia), Facultad de Ciencias Quimicas, Universidad Complutense, Madrid, Spain.
Rastogi
V K
VK
D001554:Benzene / Q000737:chemistry; D001976:Bromouracil / Q000737:chemistry; D008956:Models, Chemical; D015203:Reproducibility of Results; D012821:Silanes / Q000737:chemistry; D012984:Software; D013053:Spectrophotometry / Q000379:methods*; D013055:Spectrophotometry, Infrared / Q000379:methods*; D013889:Thiouracil / Q000737:chemistry; D014050:Toluene / Q000737:chemistry; D014498:Uracil / Q000737:chemistry*
D012821:Silanes; D014050:Toluene; D001976:Bromouracil; D014498:Uracil; D013889:Thiouracil; D001554:Benzene