ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The magnetic susceptibility and screening constant tensors are calculated using an ab initio finite perturbation SCF method, with gauge invariant Gaussian orbitals. The isoelectronic BH BeH-, and CH+ molecules have been studied. The calculated values for BH are relatively different from those obtained by other methods. The CH+ molecule seems to exhibit a stronger temperature independent paramagnetism than BH, while the BeH- molecule would be diamagnetic. The screening constants of the heavy atom of these molecules present a similar variation.
Additional Material:
4 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560230204
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