Orbital angular momentum in triatomic molecules
作者:
Ch. Jungen,
K-E.J. Hallin,
A.J. Merer,
期刊:
Molecular Physics
(Taylor Available online 1980)
卷期:
Volume 40,
issue 1
页码: 25-63
ISSN:0026-8976
年代: 1980
DOI:10.1080/00268978000101301
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
The vibrational andK-type rotational levels of the[Xtilde]2B1andÃ2A1states of NH2and H2O+have been fitted by least squares to give sets of Born-Oppenheimer potential curves for the combining electronic states. The model used allows a simultaneous fit to all the observed vibronic levels for each of the two molecules, using a large amplitude formalism and making no approximations other than to neglect Fermi (anharmonic) resonance effects. An accurate description of the effects of orbital angular momentum on the level positions in the two molecules has been obtained, and relative transition moments have been calculated for the vibronic bands of theÃ2A1-[Xtilde]2B1transitions. For NH2the relative transition moments permit the calculation of the emission lifetimes (with the absolute value of the electronic transition moment taken from theab initiocalculations of Peyerimhoff and Buenker); the calculated lifetimes are found to agree very well with the experimental values of Halpernet al., and Donnellyet al. Relative transition moments for the photoelectron spectrum of H2O(H2O+,Ã2A1and[Xtilde]2B1← H2O,[Xtilde]1A1) have also been calculated. TheÃ2A1state of H2O+is confirmed as being linear at equilibrium, with the potential function having an unusual wide flat minimum.
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