AB-INITIO RO-VIBRATIONAL LEVELS OF H-3(+) BEYOND THE BORN-OPPENHEIMER APPROXIMATION (Articolo in rivista)

Type
Label
  • AB-INITIO RO-VIBRATIONAL LEVELS OF H-3(+) BEYOND THE BORN-OPPENHEIMER APPROXIMATION (Articolo in rivista) (literal)
Anno
  • 1995-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1016/0009-2614(94)01301-B (literal)
Alternative label
  • DINELLI, BM (DINELLI, BM); LESUEUR, CR (LESUEUR, CR); TENNYSON, J (TENNYSON, J); AMOS, RD (AMOS, RD) (1995)
    AB-INITIO RO-VIBRATIONAL LEVELS OF H-3(+) BEYOND THE BORN-OPPENHEIMER APPROXIMATION
    in Chemical physics letters (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • DINELLI, BM (DINELLI, BM); LESUEUR, CR (LESUEUR, CR); TENNYSON, J (TENNYSON, J); AMOS, RD (AMOS, RD) (literal)
Pagina inizio
  • 295 (literal)
Pagina fine
  • 300 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 232 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 3 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • UNIV LONDON UNIV COLL,DEPT PHYS & ASTRON,GOWER ST,LONDON WC1E 6BT,ENGLAND. UNIV CAMBRIDGE,CHEM LABS,CAMBRIDGE CB2 1EW,ENGLAND (literal)
Titolo
  • AB-INITIO RO-VIBRATIONAL LEVELS OF H-3(+) BEYOND THE BORN-OPPENHEIMER APPROXIMATION (literal)
Abstract
  • The value of the adiabatic correction to the Born-Oppenheimer electronic energy is calculated as a function of geometry for H3+ using SCF wavefunctions. A mass-dependent adiabatic function is combined with the near-Born-Oppenheimer electronic structure calculations of Rohse, Kutzelnigg, Jaquet and Klopper and the rotation-vibration energy levels of H3+ and D3+ are calculated. The levels for H3+ are significantly better than any previous ab initio estimates but are less accurate than those obtained by recent spectroscopically determined effective H3+ potentials. The adiabatic correction is less important for the heavier D3+. For both ions rotational levels are obtained to near experimental accuracy. Small, systematic shifts in the vibrational bands may be attributable to residual errors in the Born-Oppenheimer potential. (literal)
Prodotto di
Autore CNR
Insieme di parole chiave

Incoming links:


Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi
Prodotto
Autore CNR di
Insieme di parole chiave di
data.CNR.it