Kratko priopćenje

Empirical Calculation of the Diamagnetic Susceptibility of Molecules

Z. B. Maksić ; Theoretical Chemistry Group, Institute »Ruder Boskovic« and Faculty of Natural Sciences, University of Zagreb, Marulicev trg 19, Zagreb, Yugoslavia

Sažetak

Recent development of experimental microwave spectroscopy1 and ab
initio oomputational techniques based on Gaussian atomic funciti0!!1:S 2 have
made aV'ailable values of diamagnetic susceptibilities and individual second moments of the electronic charge distributtons for a large IIlUmber of molecules.
The analysis of the experimental results have led Blickensderfer et al.3 to the development of empirical rules for the .out-of plane < c2 > second moments for plranar molecules involving first row atoms and hydrogens. These empirical rules were later rationalized within the zer.o-differential .overlap approximation at the CND0/2 level of sophi:stica1tion4• Subse.quently, iit was shown that simrilar additivi·ty rules hold for in plane second moments < a2 >
and < b2 > 1f .they are calculated fiirst

Ključne riječi

Hrčak ID:

196461

URI

https://hrcak.srce.hr/196461

Datum izdavanja:

23.9.1976.

Posjeta: 352 *