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Hyperfine Parameters for Aluminum Hydride: An ab Initio Molecular Orbital Study

✍ Scribed by Myrlene Gee; Roderick E Wasylishen

Publisher: Elsevier Science
Year: 2001
Tongue: English
Weight: 141 KB
Volume: 207
Category: Article
ISSN: 0022-2852
DOI: 10.1006/jmsp.2001.8339

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✦ Synopsis

An extensive ab initio molecular orbital study of the 27 Al nuclear spin-rotation and nuclear quadrupolar coupling constants in aluminum hydride, AlH, has been performed. The 27 Al nuclear spin-rotation constant (C ⊥ ), calculated to be approximately 300 kHz, was neglected in a previous analysis of the hyperfine structure in the microwave spectrum (M. Goto and S. Saito, Astrophys. J. 452, L147-148 (1995)). Unfortunately, the ab initio calculations do not provide a definitive value for the aluminum nuclear quadrupolar coupling constant, but suggest a value of -49 ± 4 MHz. It is apparent that the microwave study of AlH should be repeated.

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