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FO+ and FO ab initio vibrational constants

โœ Scribed by Russell D. Johnson III

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
245 KB
Volume
245
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

The potential energy surfaces for both FO neutral and cation were calculated at CCSD(T)/cc-pVTZ (sixty basis functions). From these surfaces the vibrational levels were obtained using the Fourier grid Hamiltonian method. The spectroscopic constants obtained are: FO tOe= 1072 cm -t and tOeXe = 12 cm -I, FO + tOe = 1331 cm -l and tOeXe = ll cm-t. The same calculations on the isoelectronic (to FO +) 0 2 molecule yield an tOe within 1% of the spectroscopically determined value and within 20% for tOe xe. The Franck-Condon factors were calculated for transitions from the lowest two levels of FO to FO +. The peak intensity for the transition FO+(X 3~-) ~ FO(X 2Il v" = 0) occurs at u' = 2.

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