Ab initio SCF assignment of vibrational spectra of nitrosomethane

J.P. Dognon , Claude Pouchan (1) , Alain Dargelos (1)

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

The force constants of nitrosomethane obtained from an SCF wavefunction using a 4-31G basis set are compared with experimental data, which are critically examined. A calculation of intensities was also performed. The theoretical results suggest a new interpretation of the infrared spectrum. © 1983.

Domaines: Chimie théorique et/ou physique

J.P. Dognon, Claude Pouchan, Alain Dargelos. Ab initio SCF assignment of vibrational spectra of nitrosomethane. Chemical Physics Letters, 1983, 99 (4), pp.316-321. ⟨10.1016/0009-2614(83)87548-4⟩. ⟨hal-01598808⟩