Time-independent and time-dependent methods for the calculation of the vibrational spectra: H2CN as example
Résumé
Computed anharmonic transitions and intensities of H2CN are reported in a spectral range ranging from 900 to 2,900 cm-1. Four vibrational treatments were considered from a. B3LYP/6-31+G(d,p) potential electronic surface: The second, order perturbational method, the full configuration interaction, the discrete variable representation method and the vibrational analysis arising from a molecular dynamics trajectory. The four approaches yield basically the same results since the convergence of the values is achieved by about 15-20 cm-1. © 2009 Wiley Periodicals, Inc.