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Level distributions, partition functions, and rates of chirality changing processes for the torsional mode around O–O bonds
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10.1063/1.2992554
/content/aip/journal/jcp/129/15/10.1063/1.2992554
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/15/10.1063/1.2992554

Figures

Image of FIG. 1.
FIG. 1.

Illustration of the HOOF molecule in the (a) cis and , (b) trans , and both chiral equilibrium configurations (c) and (d) . The figure also shows the torsional potential and the levels for the HOOF molecule [designated as according the nomenclature of the previous papers (Refs. 2 and 3)].

Image of FIG. 2.
FIG. 2.

Illustration of the representations of the structure of the molecules in terms of the usual valence-type coordinates, where , , and are the interatomic distances, and are the bond angles, and is the dihedral angle.

Image of FIG. 3.
FIG. 3.

Illustration of the representations of the structure of the molecule in terms of the orthogonal local coordinates or diatom-diatom vectors. and coincide with the OH bonds but joins the centers of mass of the two OH groups.

Image of FIG. 4.
FIG. 4.

Torsional energy profile as a function of the dihedral angle and energy levels , for HOOCN.

Image of FIG. 5.
FIG. 5.

Same as Fig. 4 for MeOOMe (labels , omitted).

Tables

Generic image for table
Table I.

Equilibrium geometries and cis and trans barriers calculated with the method (Refs. 2 and 3). and are calculated using Eqs. (4) and (5). The bond lengths are expressed in angstrom, the angles in degree, and the barriers and in . In the case of the HOOH we have also used the diatom-diatom approach (Fig. 3) and , , and .

Generic image for table
Table II.

Coefficients of (Fig. 2) of the expansion [Eq. (1)] in .

Generic image for table
Table III.

Distribution of the levels for the system, evaluated with the orthogonal method (diatom-diatom approach).

Generic image for table
Table IV.

Torsional partition functions at different temperature for the system. and are the quantum and classical partition functions using the diatom-diatom approach. and are calculated using Eq. (12) directly from the levels of the symmetries and . is calculated using Eqs. (10) and (13). uses Eq. (15) and uses Eq. (16). is calculated using the LCP/QFH approach.

Generic image for table
Table V.

Partition functions for system at low temperatures evaluated using valence coordinates.

Generic image for table
Table VI.

Torsional partition functions at different temperatures for the HOOCl, HOOCN, HOOF, and HOONO. are calculated using Eq. (12) directly from the levels of the symmetries and . uses Eq. (15) and uses Eq. (16). is calculated using the LCP/QFH approach.

Generic image for table
Table VII.

Torsional partition functions at different temperatures for the ClOOCl, FOOCl, FOOF, and FOONO. are calculated using Eq. (12) directly from the levels of the symmetries and . uses Eq. (15) and uses Eq. (16). is calculated using the LCP/QFH approach.

Generic image for table
Table VIII.

Torsional partition functions at different temperatures for the HOOMe, MeOOMe, and HOOEt. are calculated using Eq. (12) directly from the levels of the symmetries and . uses Eq. (15) and uses Eq. (16). is calculated using the LCP/QFH approach.

Generic image for table
Table IX.

Tunneling splittings and racemization times for some systems. and are in .

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/content/aip/journal/jcp/129/15/10.1063/1.2992554
2008-10-21
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Level distributions, partition functions, and rates of chirality changing processes for the torsional mode around O–O bonds
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/15/10.1063/1.2992554
10.1063/1.2992554
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