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Pregled bibliografske jedinice broj: 350555

A combined variational and perturbational study on the vibrational spectrum of P2F4

Rauhut, Guntram; Hrenar, Tomica
A combined variational and perturbational study on the vibrational spectrum of P2F4 // Chemical Physics, 346 (2008), 1-3; 160-166 doi:10.1016/j.chemphys.2008.01.039 (međunarodna recenzija, članak, znanstveni)

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Naslov
A combined variational and perturbational study on the vibrational spectrum of P2F4

Autori
Rauhut, Guntram ; Hrenar, Tomica

Izvornik
Chemical Physics (0301-0104) 346 (2008), 1-3; 160-166

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
P2F4; VSCF; VCI

Sažetak
The structure and vibrational spectrum of tetrafluorodiphosphine, P2F4, were studied by calculating large fractions of the multidimensional potential energy surface at the coupled-cluster level. Vibrational corrections to the geometrical parameters were accounted for by calculating the vibrational wave function using configuration interaction theory (VCI). Fundamental modes, first vibrational overtones and low lying combination bands were computed at the same level and were compared with results from vibrational perturbation theory. A comparison with experimental results is provided.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA

Projekti:
119-1191342-2959 - Spektroskopska analiza nezasićenih sustava i spojeva metala (Miljanić, Snežana, MZOS ) ( CroRIS)

Ustanove:
Prirodoslovno-matematički fakultet, Zagreb

Profili:

Avatar Url Tomica Hrenar (autor)

Poveznice na cjeloviti tekst rada:

doi dx.doi.org

Citiraj ovu publikaciju:

Rauhut, Guntram; Hrenar, Tomica
A combined variational and perturbational study on the vibrational spectrum of P2F4 // Chemical Physics, 346 (2008), 1-3; 160-166 doi:10.1016/j.chemphys.2008.01.039 (međunarodna recenzija, članak, znanstveni)
Rauhut, G. & Hrenar, T. (2008) A combined variational and perturbational study on the vibrational spectrum of P2F4. Chemical Physics, 346 (1-3), 160-166 doi:10.1016/j.chemphys.2008.01.039.
@article{article, author = {Rauhut, Guntram and Hrenar, Tomica}, year = {2008}, pages = {160-166}, DOI = {10.1016/j.chemphys.2008.01.039}, keywords = {P2F4, VSCF, VCI}, journal = {Chemical Physics}, doi = {10.1016/j.chemphys.2008.01.039}, volume = {346}, number = {1-3}, issn = {0301-0104}, title = {A combined variational and perturbational study on the vibrational spectrum of P2F4}, keyword = {P2F4, VSCF, VCI} }
@article{article, author = {Rauhut, Guntram and Hrenar, Tomica}, year = {2008}, pages = {160-166}, DOI = {10.1016/j.chemphys.2008.01.039}, keywords = {P2F4, VSCF, VCI}, journal = {Chemical Physics}, doi = {10.1016/j.chemphys.2008.01.039}, volume = {346}, number = {1-3}, issn = {0301-0104}, title = {A combined variational and perturbational study on the vibrational spectrum of P2F4}, keyword = {P2F4, VSCF, VCI} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus

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