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Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method
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10.1063/1.3391180
/content/aip/journal/jcp/132/16/10.1063/1.3391180
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/16/10.1063/1.3391180

Figures

Image of FIG. 1.
FIG. 1.

Cyclopropene with atomic numbering used in Table I.

Image of FIG. 2.
FIG. 2.

Convergence with chain length of the IR spectrum of cyclopropene for . Above , the absorption has been magnified by a factor of 10 to clarify details. Each spectrum is divided into five intervals marked by vertical lines. Within each interval, the percentage change relative to the previous spectrum as calculated by Eq. (53) is shown.

Image of FIG. 3.
FIG. 3.

Convergence with chain length of the IR spectrum of cyclopropene for . See caption of Fig. 2 for details.

Image of FIG. 4.
FIG. 4.

Comparison of IR absorption spectra for cyclopropene obtained using the Lanczos method (black line) and the DHA (gray dots) to experiment (Ref. 61) Both spectra are broadened by setting . The Lanczos spectrum is based on a VCI[4] calculation with three-mode coupling surfaces. The horizontal lines indicate the sections of the spectrum which are individually analyzed using Eq. (54). Below the spectrum, all eigenvalues of the matrix for the -component of the dipole operator are indicated.

Image of FIG. 5.
FIG. 5.

Convergence with respect to mode coupling level in the potential and property surfaces and the excitation level in VCI. In each panel, the light gray line represent a reference VCI[4] calculation with three-mode surfaces. The black lines represent the model given in the panel. All spectra are based on .

Image of FIG. 6.
FIG. 6.

Uracil with atomic numbering used in Table II.

Image of FIG. 7.
FIG. 7.

Convergence with chain length of the IR absorption spectrum of uracil. The percentage change relative to the previous spectrum as calculated by Eq. (53) is shown for each of the four intervals.

Image of FIG. 8.
FIG. 8.

Comparison of IR absorption spectra for uracil obtained using the Lanczos method (black line) and the DHA (gray dots) to the experimental gas phase spectrum of Ref. 65 and the Ar matrix spectrum of Ref. 70. The horizontal lines indicate the sections of the spectrum which are individually analyzed using Eq. (54). Below the spectrum, all eigenvalues of the matrix for the -component of the dipole operator are indicated.

Tables

Generic image for table
Table I.

Normal mode descriptions and harmonic frequencies for cyclopropene.

Generic image for table
Table II.

Normal mode descriptions and harmonic frequencies for uracil.

Generic image for table
Table III.

Results of the analysis of the uracil IR spectrum. Only configurations contributing more than 10% are shown.

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/content/aip/journal/jcp/132/16/10.1063/1.3391180
2010-04-26
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/16/10.1063/1.3391180
10.1063/1.3391180
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