title: Hyperfine Parameters for Aluminum Hydride: An ab Initio Molecular Orbital Study.
abstract: 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( perpendicular)), 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. Copyright 2001 Academic Press.
authors.affiliation: Department of Chemistry, Dalhousie University, Halifax, Nova Scotia, B3H 4J3, Canada
authors.forename: Myrlene
authors.initials: M
authors.lastname: Gee
authors.forename: Roderick E.
authors.initials: RE
authors.lastname: Wasylishen