ISSN:
1434-4475
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Expressions are derived for the decomposition of tensorial properties into additive increments. In the second part of the paper calculations of σH andC H for LiH and of the susceptibilities for Li2, BH, HF, CO, F2, and LiF are presented. The contributions of the various LMO's to χ, χ P andg-values are discussed. The results are compared to those obtained from coupledHF-perturbation theory and to experimental values where available. The values for χ are in good agreement with the experiment and—except for BH—with theHF-perturbation theory, however deviations are found in some molecules for Δχ andg-values and traced back to specific electronic features.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00912789