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The electronic g-tensor of MgF: A comparison of ROHF and MRDCI level results

✍ Scribed by G. H. Lushington; F. Grein

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 504 KB
Volume: 60
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1996)60:7<1679::aid-qua50>3.0.co;2-t

No coin nor oath required. For personal study only.

✦ Synopsis

Despite their importance in the characterization of molecular magnetism, electronic g-tensors have received rather little theoretical attention. In this work, however, the ground-state g-tensor of MgF is computed at both the ROHF and multireference CI levels. The calculations are expanded complete to second order in appropriate Breit-Pauli terms and the contributions of all important magnetically coupled excited states are accounted for. Both the CI-and ROHF-level Ag,,-values ( -59 and -55 ppm, respectively) are in agreement with experiment ( -319 & 500 ppm) within the range of experimental uncertainty. For Ag I , however, the ROHF treatment yields a value (-659 ppm) in substantial disagreement with experiment ( -1319 5 500 ppm). Fortunately, this discrepancy is alleviated by CI level treatment (Ag I = -1447 ppm).

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