ISSN:
1432-2234
Keywords:
Hydroxyl ionA 3Π state
;
Restricted active space (RAS) SCF
;
Active orbitals
;
Bond distances
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary Restricted Active Space (RAS) SCF calculations have been performed of the potential curves for theX 3Σ− andA 3Π states of the OH+ ion and on the lifetime of thev=0−2 vibrational levels of theA state. The convergence of the transition moment integral as a function of the size of the active orbital space was used to select the active orbitals. The calculated value of thev=0 lifetime is 2.4 µs. An estimate of the errors remaining in the calculation leads to a final theoretical value of 2.7±0.1 µs. Computed bond distances and bond energies are 1.031 (1.029) Å and 5.05 (5.01) eV, respectively, for theX state, and 1.137 (1.135) Å and 1.57 eV, respectively, for theA state (experimental values within parenthesis).
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01127097
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