http://www.cnr.it/ontology/cnr/individuo/prodotto/ID39248
Raman Optical Activity spectra: basis set and electron correlation effects. (Articolo in rivista)
- Type
- Label
- Raman Optical Activity spectra: basis set and electron correlation effects. (Articolo in rivista) (literal)
- Anno
- 2003-01-01T00:00:00+01:00 (literal)
- Alternative label
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Pecul M., Rizzo A. (literal)
- Pagina inizio
- Pagina fine
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Rivista
- Note
- ISI Web of Science (WOS) (literal)
- Titolo
- Raman Optical Activity spectra: basis set and electron correlation effects. (literal)
- Abstract
- Raman and vibrational Raman Optical Activity (ROA) spectra
have been calculated for three molecules: H$_2$O$_2$, CHDTF and
CHDTOH. The effects of electron correlation on the ROA parameters
of these relatively small systems have been investigated by means
of the multiconfigurational self consistent field approach. A
range of correlation-consistent basis sets has been used in the
calculations. The basis set convergence of the calculated ROA
parameters is fairly well achieved when sets of at least
d-aug-cc-pVTZ quality are used. On the other hand, the aug-cc-pVDZ
set seems to be sufficient for a qualitative analysis. Diffuse
functions, possibly a double set, are essential to ensure a good
quality of the calculated ROA spectrum. In most cases the sign and
approximate magnitude of the ROA is correctly predicted at SCF
level, and the corresponding ROA spectra should be considered
qualitatively accurate. (literal)
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- Autore CNR
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