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Atomic partition of the optical rotatory power of methylhydroperoxide
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10.1063/1.2826351
/content/aip/journal/jcp/128/6/10.1063/1.2826351
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/6/10.1063/1.2826351

Figures

Image of FIG. 1.
FIG. 1.

Scheme of .

Image of FIG. 2.
FIG. 2.

The average rotatory power of , , in the limit , in various formalisms, as function of the dihedral angle.

Image of FIG. 3.
FIG. 3.

Contribution of oxygen atom to the average rotatory power of , in the limit , in various formalisms, as function of the dihedral angle.

Image of FIG. 4.
FIG. 4.

Contribution of oxygen atom to the average rotatory power of , in the limit , in various formalisms, as function of the dihedral angle.

Image of FIG. 5.
FIG. 5.

Contribution of carbon atom to the average rotatory power of , in the limit , in various formalisms, as function of the dihedral angle.

Image of FIG. 6.
FIG. 6.

Contribution of hydrogen atom to the average rotatory power of , in the limit , in various formalisms, as function of the dihedral angle.

Image of FIG. 7.
FIG. 7.

Contribution of hydrogen atoms to the average rotatory power of , in the limit , in various formalisms, as function of the dihedral angle.

Image of FIG. 8.
FIG. 8.

Average rotatory power, expressed as , in various formalisms, as a function of the frequency (in part per thousand atomic units).

Tables

Generic image for table
Table I.

Average rotatory power tensor of at equilibrium geometry (dihedral angle: 134.9°). The number of contracted Gaussian-type functions is given in parentheses for Gaussian basis-sets 1–3 (in parts per thousand units). The self-consistent field (SCF) energy is given in atomic units.

Generic image for table
Table II.

Partition of the average rotatory power of the enantiomer of at equilibrium geometry, (in ppt. a.u.), into atomic contributions versus the angular frequency of the perturbing monochromatic wave. Results are from basis set III, with origin in the oxygen atom . Values of (in a.u.) are given in parentheses.

Generic image for table
Table III.

Comparison of various correlated calculations with and without GIAOs of the average rotatory power tensor (in ppt. a.u.) of at equilibrium geometry (dihedral angle: 134.9°) in the low-frequency limit. The basis set is a locally dense version of the aug-cc-pCVTZ basis set, basis set 2, where the second polarization functions were removed on the atoms in the methyl group. The origin of the coordinate system is at the oxygen atom and the CO gauge origin is at the center of mass.

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/content/aip/journal/jcp/128/6/10.1063/1.2826351
2008-02-13
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Atomic partition of the optical rotatory power of methylhydroperoxide
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/6/10.1063/1.2826351
10.1063/1.2826351
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