Cargando…
Estimation of formamide harmonic and anharmonic modes in the Kohn-Sham limit using the polarization consistent basis sets
Formamide harmonic and anharmonic frequencies of fundamental vibrations in the gas phase and in several solvents were successfully estimated in the B3LYP Kohn-Sham complete basis set limit (KS CBS). CBS results were obtained by extrapolating a power function (two-parameter formula) to the results ca...
| Autores principales: | , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer-Verlag
2011
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3168737/ https://www.ncbi.nlm.nih.gov/pubmed/21267754 http://dx.doi.org/10.1007/s00894-010-0944-9 |