Ab initio study on NH+: Transition dipole moments, transition probabilities, and radiative lifetimes
| Autor: | Jong Keun Park, Jeonghee Seong, Hosung Sun |
|---|---|
| Rok vydání: | 1996 |
| Předmět: |
Valence (chemistry)
Chemistry Ab initio Sigma Condensed Matter Physics Potential energy Atomic and Molecular Physics and Optics Dipole symbols.namesake TheoryofComputation_ANALYSISOFALGORITHMSANDPROBLEMCOMPLEXITY Radiative transfer symbols Spontaneous emission Physical and Theoretical Chemistry Atomic physics Hamiltonian (quantum mechanics) |
| Zdroj: | International Journal of Quantum Chemistry. 57:79-87 |
| ISSN: | 1097-461X 0020-7608 |
| Popis: | The transition electric dipole moments between low-lying valence states of NH{sup +} are calculated by an ab initio effective valence-shell Hamiltonian (H{sup v}) method. The H{sup v} calculated transition moments are found to be in good agreement with those by other accurate ab initio methods. The spontaneous emission probabilities for the A{sup 2}{Sigma}{sup - }{r_arrow} X{sup 2}{product}, B{sup 2}{Delta} {r_arrow} X{sup 2}{product}, C{sup 2}{Sigma}{sup +} {r_arrow} X{sup 2}{product} transitions of NH{sup +} are computed. Also, radiative lifetimes for A{sup 2}{Sigma}{sup -}, B{sup 2}{Delta}, and C{sup 2}{Sigma}{sup +}states are all theoretically determined using the potential energy functions by H{sup v}. Also, the H{sup v} results are well compared with those computed using the Morse potentials and the RKR potentials which are obtained from experimental data. 18 refs., 4 figs., 5 tabs. |
| Databáze: | OpenAIRE |
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