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Ab Initio Study of Linestrengths of Vibration-Rotation Transitions of Ammonia and Methyl Cations

✍ Scribed by P. Pracna; V. Spirko; W.P. Kraemer

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 473 KB
Volume: 158
Category: Article
ISSN: 0022-2852
DOI: 10.1006/jmsp.1993.1087

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✦ Synopsis

The electric dipole moment surfaces for the ground electronic states of the ammonia cation (\mathrm{NH}{3}^{+})and the methyl cation (\mathrm{CH}{3}^{+})were calculated pointwise using multireference configuration interaction wavefunctions obtained from energy optimizations at the corresponding potential energy surface points. Analytic expressions for the dipole moment functions were fitted to the ah initio calculated dipole moment values and used together with previously determined nonrigid inverter Hamiltonian wavefunctions to predict the vibrational transition moments of the fundamental bands of the molecular ions and their fully deuterated forms. The effect of the ((x-y)) Coriolis interaction on the linestrengths of the bending fundamentals of both ions was studied in detail. ic. 1993 Academic Press. Inc.

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