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First-principles calculations on anharmonic vibrational frequencies of polyethylene and polyacetylene in the approximation
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10.1063/1.3462238
/content/aip/journal/jcp/133/3/10.1063/1.3462238
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/3/10.1063/1.3462238
View: Tables

Tables

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Table I.

The structural parameters (in angstroms and degrees) of polyethylene and polyacetylene obtained with .

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Table II.

Harmonic (HRM) and anharmonic (VCI) frequencies (in ) of the phonons in polyethylene obtained with the PES.

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Table III.

Harmonic (HRM) and anharmonic (VSCF, VMP2, and VCI) frequencies (in ) of the phonons in polyethylene obtained with the multiresolution 3MR PESs computed by and .

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Table IV.

Harmonic (HRM) and anharmonic (VCI) frequencies (in ) of the phonons in polyacetylene obtained with the PES.

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Table V.

Harmonic (HRM) and anharmonic (VSCF, VMP2, and VCI) frequencies (in ) of the phonons in polyacetylene obtained with the multiresolution 3MR PESs computed by , , and .

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/content/aip/journal/jcp/133/3/10.1063/1.3462238
2010-07-19
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles calculations on anharmonic vibrational frequencies of polyethylene and polyacetylene in the Γ approximation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/3/10.1063/1.3462238
10.1063/1.3462238
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