ISSN:
1432-2234
Keywords:
SOS-CI Nakatsuji's formalism
;
Magnetic properties
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Non-empirical SOS-CI calculations based on Nakatsuji's theory are reported for the nuclear spin-spin coupling constants, (considering all the four spininteractions), magnetic shielding constants and magnetic susceptibilities of all the first- and second-row hydrides. The calculated values, except for 2J(HH), correlate satisfactorily with the available experimental data and with the corresponding CHF results, and prove that the SOS-CI model according to Nakatsuji may be a convenient alternative to the time-consuming CHF procedures in order to get accurate estimates of second-order magnetic properties.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00549153
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