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Digitale Medien

Optical rotatory strength calculation by evaluating the gradient matrix through the equation of motion (1980)

Surján, P. R. ; Kertész, M.

Springer

Theoretical chemistry accounts 55 (1980), S. 103-115

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ISSN: 1432-2234

Schlagwort(e): Optical rotatory strength ; Linderberg's equation of motion

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: 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.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00576955

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