ISSN:
1432-2234
Keywords:
Optical rotatory strength
;
Linderberg's equation of motion
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract A straightforward generalization of Linderberg's equation-of-motion-based formula for the matrix elements of the linear momentum operator is proposed. The essential feature of the modification is the abandonment of the zero differential overlap (ZDO) approximation for the electric transition integrals. It is expected that this new formula gives better transition moments and, consequently, better optical rotatory strength values. The results of this modification are analysed numerically for the rotatory strengths of the twisted hydrogen peroxide and for the 1,6-diazaspiro[4,4]-nonane-2,7-dione, C7H10N2O2, molecule, using a CNDO Hamiltonian. For both systems a definitive improvement of calculated rotatory strengths resulted.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00576955
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