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Vibrational absorption spectra from vibrational coupled cluster damped linear response functions calculated using an asymmetric Lanczos algorithm
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10.1063/1.3690065
/content/aip/journal/jcp/136/12/10.1063/1.3690065
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/12/10.1063/1.3690065

Figures

Image of FIG. 1.
FIG. 1.

Oxazole with the atomic numbering used in Table I.

Image of FIG. 2.
FIG. 2.

The convergence of the VCC[3] oxazole IR spectra with respect to chain length. The value of γ is 10 cm−1. The spectra are amplified by a factor 10 in the interval 1750 cm−1–4000 cm−1 for clarity. The spectra have been divided into five intervals marked by vertical lines. For each interval, Eq. (60) has been used for calculating the relative difference between the current and the preceding chain length.

Image of FIG. 3.
FIG. 3.

The convergence of the term contribution with respect to chain length for oxazole. The value of γ is 10 cm−1. The contribution has been divided into five intervals, similar to Fig. 2. For each interval Eq. (60) has been used for calculating the relative difference between the current and the preceding chain length.

Image of FIG. 4.
FIG. 4.

The IR spectra of oxazole computed via VCI[2], VCI[3], VCC[2], VCC[2pt3], and VCC[3] methods compared using chain length k = 2000. The value of γ is 10 cm−1.

Image of FIG. 5.
FIG. 5.

The calculated and experimental spectra of oxazole. The calculated spectrum of oxazole uses the VCC[3] approximation and a chain length k = 2000. The bars indicate the frequency ranges from Table II. The value of γ is 10 cm−1. The experimental spectrum is taken from Ref. 59.

Image of FIG. 6.
FIG. 6.

The convergence of the VCC[3] IR spectra of cyclopropene as a function of the length of the Lanczos chain. The value of γ is 10 cm−1. Above 3600 cm−1, the spectra are scaled by a factor of 10 for clarity. The spectra have been divided into five intervals marked by vertical lines. For each interval, Eq. (60) has been used for calculating the relative difference between the current and the preceding chain length.

Image of FIG. 7.
FIG. 7.

Spectra of cyclopropene generated by different excitation levels in VCI and VCC. The value of γ used is 10 cm−1. All spectra are based on a chain length of 1000.

Image of FIG. 8.
FIG. 8.

Spectra of cyclopropene for the VCI[4] and VCC[3] models, with bars denoting the different spectral peaks and the experimental spectra from Ref. 62. The value of γ used is 10 cm−1. All spectra are based on a chain length of 1000.

Image of FIG. 9.
FIG. 9.

The IR spectra of uracil computed via VCI[3] and VCC[3], compared to the experimental spectra. The IR spectra from Refs. 64 and 65 are included for comparison, the lower spectra stemming from Ref. 64, while the upper stems from Ref. 65. The value of γ is 10 cm−1.

Tables

Generic image for table
Table I.

The normal mode vibrations of oxazole and their interpretations. From the coordinate analysis at the equilibrium geometry, for details see Ref. 54.

Generic image for table
Table II.

Spectral areas, peak positions and their contributions for the normal vibrations of oxazole. See Fig. 5 for a visual representation of the regions. The experimental data are taken from Refs. 60 and 61, and are here fitted such that the data fit with the dominant mode in our analysis.

Generic image for table
Table III.

Spectral regions, peak positions, and their contributions for the normal vibrations of cyclopropene. See Fig. 8 for a visual representation of the regions. The experimental data are taken from Refs. 62 and 63, and are here fitted such that the reported peak positions match with ours.

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/content/aip/journal/jcp/136/12/10.1063/1.3690065
2012-03-22
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Vibrational absorption spectra from vibrational coupled cluster damped linear response functions calculated using an asymmetric Lanczos algorithm
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/12/10.1063/1.3690065
10.1063/1.3690065
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