http://www.cnr.it/ontology/cnr/individuo/prodotto/ID39015
A coupled cluster response study of the electr ic dipole polarizability, first and second hyperpolarizabilities of hcl. (Articolo in rivista)
- Type
- Label
- A coupled cluster response study of the electr ic dipole polarizability, first and second hyperpolarizabilities of hcl. (Articolo in rivista) (literal)
- Anno
- 2002-01-01T00:00:00+01:00 (literal)
- Alternative label
Rizzo A., Coriani S., Fernandez B., Christiansen O. (2002)
A coupled cluster response study of the electr ic dipole polarizability, first and second hyperpolarizabilities of hcl.
in PCCP. Physical chemistry chemical physics (Print)
(literal)
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- Rizzo A., Coriani S., Fernandez B., Christiansen O. (literal)
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- ISI Web of Science (WOS) (literal)
- Titolo
- A coupled cluster response study of the electr ic dipole polarizability, first and second hyperpolarizabilities of hcl. (literal)
- Abstract
- The electric dipole polarizability and first and second
hyperpolarizabilities of HCl are computed within coupled cluster
response theory. A systematic basis set convergence study with
Dunning's correlation consistent basis sets is first performed.
Correlation effects are studied using the coupled cluster singles
and doubles and CC3 models. The latter takes iteratively into
account the effect of connected triple excitations. Emphasis is
given to the accurate prediction of the frequency dependence and
the appropriate inclusion of the effect of molecular vibrations.
The results should provide the most accurate theoretical estimates
to-date for the electric dipole (hyper)polarizabilities of HCl.
The agreement with experiment is excellent. (literal)
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