ELECTRONIC-PROPERTIES OF H-2(-2, AND LIH IN HIGH MAGNETIC-FIELDS(), H)

Advances in magnet construction technology have made magnets available with continuous fields of nearly 50 T and with bores of sufficient di ameter for experiments. In addition to these magnets, already in use a t the National High Magnetic Field Laboratory (NHMFL), semicontinuous pulsed sources of 100 T are anticipated in the near future. At its Los Alamos campus, the NHMFL has detonated pulsed magnets of over 1000 T. It thus becomes possible to investigate the behavior of molecules in strong fields with an eye to field-induced changes in such quantities as geometrical and electronic properties, spectroscopic properties, an d reactivities. Theory is a useful probe for these quantities and serv es to screen among possible candidates for experiments. In this contri bution, we report preliminary results on the calculation of electronic properties of H-2(+), H-2, and LiH, the simplest of molecules. Initia l indications are that for increasing applied field strength, molecula r bond lengths decrease and binding energies increase, with a concomit ant increase in vibrational frequencies. Field-induced changes in thes e quantities, as well as in ground-state molecular potential energy su rfaces are discussed, and suggestions are made for further investigati ons, both theoretical and experimental. (C) 1997 John Wiley & Sons, In c.