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Automated calculation of anharmonic vibrational contributions to first hyperpolarizabilities: Quadratic response functions from vibrational configuration interaction wave functions
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10.1063/1.3246349
/content/aip/journal/jcp/131/15/10.1063/1.3246349
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/15/10.1063/1.3246349

Figures

Image of FIG. 1.
FIG. 1.

Convergence of the part of the PV quadratic response function for water as a function of the number of states included. Based on a VCI[3] calculation using 3M4T potential and property surfaces.

Image of FIG. 2.
FIG. 2.

SHG PV for water as a function of external frequency calculated for different damping factors.

Image of FIG. 3.
FIG. 3.

SHG PV difference between exact SOS expression and the dispersion function estimated equivalent for water. See text for details.

Image of FIG. 4.
FIG. 4.

The total vibrational contributions to for hydrogen fluoride calculated using either the exact or approximate electronic asymmetric linear response functions (see text for details) as a function of external frequency. The full curve represents the exact values and the broken curve the approximate results.

Tables

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Table I.

Individual parts of the PV quadratic response function (SHG) calculated for the water molecule as a function of the VCI mode excitation level at different optical frequencies and at the static limit using V3M4T/P3M4T potential and property surfaces, respectively.

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Table II.

Individual parts of the PV quadratic response function calculated for formaldehyde as a function of the VCI mode excitation level at different optical frequencies and at the static limit using V4M4T/P4M4T potential and property surfaces, respectively.

Generic image for table
Table III.

Excitation energies used in the approximation of electronic asymmetric linear response functions. The electronic structure models used for the individual molecules are the same as those used to construct the molecular property surfaces, see text for details. Values are in eV.

Generic image for table
Table IV.

Total vibrational contributions to for hydrogen fluoride calculated at external frequencies of , 0.0656, 0.0720, 0.0885, and 0.0995 a.u. Values are in atomic units.

Generic image for table
Table V.

SHG first hyperpolarizability of FH at external frequency of 0.0720 a.u. Results are in atomic units.

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Table VI.

Total vibrational contributions to for water calculated at external frequencies of , 0.0428, and 0.0656 a.u. Values are in atomic units.

Generic image for table
Table VII.

Total vibrational contributions to for formaldehyde calculated at external frequencies of , 0.0428, and 0.0656 a.u. Values are in atomic units.

Generic image for table
Table VIII.

Total vibrational contributions to for pyrrole calculated at external frequencies of , 0.0428, and 0.0656 a.u. Values are in atomic units.

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/content/aip/journal/jcp/131/15/10.1063/1.3246349
2009-10-15
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Automated calculation of anharmonic vibrational contributions to first hyperpolarizabilities: Quadratic response functions from vibrational configuration interaction wave functions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/15/10.1063/1.3246349
10.1063/1.3246349
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