Calculation of Optical Rotational Strength by Means of Various Types of Molecular Orbitals
- 1 February 1972
- journal article
- Published by Oxford University Press (OUP) in Bulletin of the Chemical Society of Japan
- Vol. 45 (2) , 396-401
- https://doi.org/10.1246/bcsj.45.396
Abstract
The optical rotational strengths of the methyl derivatives of cyclohexanone were calculated by means of various types of molecular orbitals, which were converted from those used in the CNDO/2 method. One of them is represented as a Sla ter-basis atomic orbital transformed from molecular orbitals on a CNDO basis by using the overlap matrix. Another was obtained only by modifying the normalization coefficient of the molecular orbitals. From the results, the two-center matrix elements in the calculation of rotational strengths was found to be not negligible, hence, the above-mentioned transformation was indicated to be indispensable. Good agreement with the experimental results was found for the transformed molecular orbitals, especially for those with a modification of the normalization coefficient. The theoretical grounds for these transformations are discussed. The formulae for the matrix elements of the gradient operator which are necessary for the calculation of the rotational strength are given in the appendix.This publication has 14 references indexed in Scilit:
- The Optical Activity of Bis-1,1′-spiroindanes. The Direct Calculation of Optical Rotational StrengthsBulletin of the Chemical Society of Japan, 1971
- Configuration Interaction in the Calculation of Oscillatory and Rotatory Intensities of Nonplanar π-Electronic SystemsProceedings of the National Academy of Sciences, 1970
- Circular dichroism of nucleoside derivatives. VIII. Coupled oscillator calculations of molecules with fixed structureJournal of the American Chemical Society, 1970
- Direct calculation of optical rotatory strengthsJournal of the American Chemical Society, 1970
- Molecular orbital calculations of rotational strengths: A study of skewed diketonesTheoretical Chemistry Accounts, 1970
- A Molecular Orbital Theory of Optical Rotatory Strengths of MoleculesJournal of the American Chemical Society, 1966
- Approximate Self-Consistent Molecular Orbital Theory. III. CNDO Results for AB2 and AB3 SystemsThe Journal of Chemical Physics, 1966
- An Extended Hückel Theory. I. HydrocarbonsThe Journal of Chemical Physics, 1963
- On the Non-Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and CrystalsThe Journal of Chemical Physics, 1950
- Quantenmechanische Theorie der nat rlichen optischen Aktivit t von Fl ssigkeiten und GasenThe European Physical Journal A, 1929