Zero-Field Splitting Parameters from Four-Component Relativistic Methods
نویسندگان
چکیده
منابع مشابه
Zero-Field Splitting Parameters D of Macrocyclic Systems*
The triplet zero-field splitting parameters D of [4n]and [4n + 2]-annulenes are calculated within a n-model. The dependence of D on n and the degree of bond lengths alternation is compared with that of ground state properties like magnetic ring currents. Furthermore it is shown that corannulenes which consist of two concentric perimeters with connecting radial bonds cannot be regarded as macroc...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2019
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.8b00910