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A Lanczos-chain driven approach for calculating damped vibrational configuration interaction response functions
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10.1063/1.3467889
/content/aip/journal/jcp/133/11/10.1063/1.3467889
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/11/10.1063/1.3467889

Figures

Image of FIG. 1.
FIG. 1.

The -component of the dipole polarizability for formaldehyde using chain lengths compared to .

Image of FIG. 2.
FIG. 2.

The -component of the dipole polarizability for cyclopropene using chain lengths (blue curves) compared to (red curves).

Image of FIG. 3.
FIG. 3.

The -component of the dipole polarizability for uracil using chain lengths compared to .

Image of FIG. 4.
FIG. 4.

Dispersion spectra of the -component of the first hyperpolarizability for uracil using chain lengths compared to . The results beyond are scaled by a factor of 100, which is indicated by vertical lines.

Tables

Generic image for table
Generic image for table
Table I.

Results for the response function at different frequencies, calculated with different lengths of the Lanczos chain. Only the results for the response functions are given, the other chain length results are percentage deviations from those. The damping parameter is . The results and frequencies are in a.u.

Generic image for table
Table II.

Isotropic properties [ and ] for formaldehyde, cyclopropene, and uracil calculated by means of the Lanczos procedures. The damping parameter is . The results and frequencies are in a.u.

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/content/aip/journal/jcp/133/11/10.1063/1.3467889
2010-09-16
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A Lanczos-chain driven approach for calculating damped vibrational configuration interaction response functions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/11/10.1063/1.3467889
10.1063/1.3467889
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