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| Titel: |
MRCISD calculations of the six lowest valence states of I2- |
| Auteur: |
SHARP, STEPHANIE B. GELLENE, GREGORY I. |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 98 (2000) nr. 10 pagina's 667-675 |
| Jaar: |
2000-05-20 |
| Inhoud: |
Potential curves for the four Hund's case (a) basis electronic states (2Σ, 2Πg, 2Πu, and 2Σ+) correlating with the I(2Pu) + I-(1Sg) dissociation limit have been calculated at the MRCISD level of theory using an all-electron double-zeta basis set augmented with an extensive set of polarization and diffuse functions complete through i angular momentum functions. Transition moments for the dipole allowed transitions between these states are determined as a function of internuclear separation. The four Hund's case (a) curves are used to determine the six Hund's case (c) potential curves which arise when spin-orbit coupling is considered. The rovibrational eigenvalues for each of these six states are determined numerically, and standard spectroscopic constants are determined by fitting the energy of these levels to a Duham series. The results are compared with available experimental and theoretical information. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 6 van 10 gevonden artikelen
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