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Electronic properties of H 2 + , H 2 , and LiH in high magnetic fields
Author(s) -
Runge Keith,
Sabin John R.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)64:5<561::aid-qua7>3.0.co;2-u
Subject(s) - magnet , field (mathematics) , molecular magnets , atomic physics , molecule , magnetic field , ground state , chemistry , computational physics , materials science , physics , quantum mechanics , magnetization , mathematics , pure mathematics
Advances in magnet construction technology have made magnets available with continuous fields of nearly 50 T and with bores of sufficient diameter for experiments. In addition to these magnets, already in use at 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, and reactivities. Theory is a useful probe for these quantities and serves to screen among possible candidates for experiments. In this contribution, we report preliminary results on the calculation of electronic properties of H 2 + , H 2 , and LiH, the simplest of molecules. Initial indications are that for increasing applied field strength, molecular bond lengths decrease and binding energies increase, with a concomitant increase in vibrational frequencies. Field‐induced changes in these quantities, as well as in ground‐state molecular potential energy surfaces are discussed, and suggestions are made for further investigations, both theoretical and experimental. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64 : 561–570, 1997