✦ LIBER ✦

Rotational Levels of H2D+: Variational Calculations and Assignments

✍ Scribed by O.L. Polyansky; S. Miller; J. Tennyson

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 570 KB
Volume: 157
Category: Article
ISSN: 0022-2852
DOI: 10.1006/jmsp.1993.1019

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✦ Synopsis

Rotational term values for the highly asymmetric (\mathrm{H}_{2} \mathrm{D}^{+})molecule are calculated variationally from first principles using an accurate potential energy surface. Fits are performed using the conventional Watson (A)-reduced and Padé forms of effective Hamiltonians. A sixth-order Padé fit gives satisfactory assignments for the vibrational ground state rotational levels up to (J=25), in contrast to previous studies, and assignments for levels up to (J=30). The hehavior of conventional effective Hamiltonians for these levels is also discussed. (c) 1993 Academic Press, Inc.

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