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- W1963770136 abstract "Abstract Using an ab initio approach involving a non-empirical pseudopotentials for Na and Rb atoms, the adiabatic potential energy curves of 26 electronic states of NaRb + ionic molecule dissociating up to Na(4p) + Rb + and Na + + Rb(7s) have been investigated. Their molecular spectroscopic constants have been derived and compared with the available theoretical works. Furthermore, the transition dipole moments from X 2 Σ + and 2 2 Σ + to higher excited states have been determined. Numerous avoided crossings between electronic states of 2 Σ + and 2 Π symmetries have been localised and analysed. Their existences are related to the charge transfer process between the two ionic systems Na + Rb and NaRb + . The accurate potential energy curves have been exploited to realize a long-range vibrational level spacing analysis using the WKB semi-classical approximation in order to extract the Na and Rb atomic static dipole polarizabilities. A very good agreement between our static dipole polarizabilities and the available experimental and theoretical works has been observed." @default.
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- W1963770136 date "2007-04-01" @default.
- W1963770136 modified "2023-10-06" @default.
- W1963770136 title "Ab initio study of NaRb+: Potential energy curves, spectroscopic constants and atomic polarizabilities" @default.
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- W1963770136 doi "https://doi.org/10.1016/j.theochem.2006.12.029" @default.
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