Ab initio potential energy curves and transition dipole moments for the interaction of a ground state He with Na(3s–3p)
| Autor: | M. Aubert-Frécon, K. Alioua, Moncef Bouledroua, Abdul-Rahman Allouche |
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| Přispěvatelé: | Laboratoire de Spectrométrie Ionique et Moléculaire (LASIM), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS) |
| Rok vydání: | 2009 |
| Předmět: |
Bond dipole moment
010304 chemical physics Chemistry Ab initio General Physics and Astronomy 7. Clean energy 01 natural sciences Potential energy Dipole Ab initio quantum chemistry methods 0103 physical sciences Molecular orbital [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph] Physical and Theoretical Chemistry Atomic physics Electric dipole transition 010306 general physics Ground state ComputingMilieux_MISCELLANEOUS |
| Zdroj: | Chemical Physics Chemical Physics, Elsevier, 2009, 355 (1), pp.85-89. ⟨10.1016/j.chemphys.2008.11.006⟩ |
| ISSN: | 0301-0104 |
| DOI: | 10.1016/j.chemphys.2008.11.006 |
| Popis: | Potential energy curves of the states X 2Σ+, B (1)2Σ+ and A (1)2Π of the NaHe molecule have been calculated accurately in a large range of internuclear distances R from SA-CASSCF-MRCI calculations, using molecular orbitals expanded in cc-pV5Z basis sets. Transition dipole moments have also been calculated for the X–B, X–A and A–B transitions, in the same range of R. Their long-range behaviour have been considered. |
| Databáze: | OpenAIRE |
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