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Importance of vibronic effects on the circular dichroism spectrum of dimethyloxirane
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10.1063/1.1927519
/content/aip/journal/jcp/122/23/10.1063/1.1927519
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/23/10.1063/1.1927519

Figures

Image of FIG. 1.
FIG. 1.

Optimized structure (BPW91/TZP) structure of -trans-2,3-dimethyloxirane (DMO), simulated CD spectrum based on vertical excitations (, calculated rotatory strengths and excitation energies indicated by bars), and experimental CD spectrum. See Section III for details.

Image of FIG. 2.
FIG. 2.

Total simulated Franck–Condon (SAOP/Vdiff; solid) and experimental (dashed) CD spectra of dimethyloxirane.

Image of FIG. 3.
FIG. 3.

Contribution of individual states to the simulated Franck–Condon spectrum of dimethyloxirane. The total spectrum is shown in Fig. 2.

Image of FIG. 4.
FIG. 4.

Model potential-energy surfaces for the Franck–Condon simulation along the normal mode of for the lowest states of A (solid lines) and B (dashed lines) symmetry. The equilibrium is at . Two structures are shown at the top of the figure, which demonstrate displacements along this normal mode in minus (left) and plus (right) direction.

Image of FIG. 5.
FIG. 5.

Total simulated Franck–Condon (SAOP/Vdiff; solid) and experimental (dashed) CD spectra of dimethyloxirane. Small empirical shifts have been applied to (some of) the vertical excitation energies in order to obtain optimal agreement with experiment.

Tables

Generic image for table
Table I.

Vertical excitation energies (; in units of eV) and rotatory strenghts (; in cgs units of ) calculated using SAOP/TZP or SAOP/Vdiff for dimethyloxirane.

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/content/aip/journal/jcp/122/23/10.1063/1.1927519
2005-06-17
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Importance of vibronic effects on the circular dichroism spectrum of dimethyloxirane
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/23/10.1063/1.1927519
10.1063/1.1927519
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