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Application of the quasi-variational coupled cluster method to the nonlinear optical properties of model hydrogen systems
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10.1063/1.4738758
/content/aip/journal/jcp/137/5/10.1063/1.4738758
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/5/10.1063/1.4738758

Figures

Image of FIG. 1.
FIG. 1.

Clockwise from top-left, the D∞h, C2v, D2h, and C2h H4 models.

Image of FIG. 2.
FIG. 2.

Calculated energies of the D∞h H4 model with R 1 = R 2 and the aug-cc-pVDZ basis.

Image of FIG. 3.
FIG. 3.

Calculated potential energy curves for the C2v H4 model with R = 2.25 Å, and with the aug-cc-pVDZ basis.

Image of FIG. 4.
FIG. 4.

Calculated potential energy curves for the D2h H4 model with R = 1.75 Å, and with the aug-cc-pVDZ basis.

Image of FIG. 5.
FIG. 5.

Calculated second hyperpolarizabilities perpendicular to the plane of the D2h H4 model with R = 1.75 Å, and with the aug-cc-pVDZ basis

Image of FIG. 6.
FIG. 6.

Calculated potential energy curves for the C2h H4 model with R = 2.0 Å, and with the aug-cc-pVDZ basis.

Image of FIG. 7.
FIG. 7.

Calculated polarizabilities perpendicular to the plane of the C2h H4 model with R = 2.0 Å, and with the aug-cc-pVDZ basis.

Image of FIG. 8.
FIG. 8.

Calculated potential energy curves for the D∞h H6 model with R 1 = R 2 and with the aug-cc-pVDZ basis.

Image of FIG. 9.
FIG. 9.

Calculated polarizabilities for the D∞h H6 model with R 1 = R 2 and with the aug-cc-pVDZ basis.

Image of FIG. 10.
FIG. 10.

Calculated second hyperpolarizabilities for the D∞h H6 model with R 1 = R 2 and with the aug-cc-pVDZ basis.

Image of FIG. 11.
FIG. 11.

Calculated energies of the D∞h H10 model with R 1 = R 2 and the STO-3G basis.

Image of FIG. 12.
FIG. 12.

Calculated longitudinal polarizabilities of the D∞h H10 model with R 1 = R 2 and the STO-3G basis.

Image of FIG. 13.
FIG. 13.

Calculated longitudinal second hyperpolarizabilities of the D∞h H10 model with R 1 = R 2 and the STO-3G basis.

Image of FIG. 14.
FIG. 14.

Errors relative to FCI for calculated energies of the D∞h H4 model with R 1 = R 2 and the cc-pVDZ basis.

Tables

Generic image for table
Table I.

Calculated energies, polarizabilities, and second hyperpolarizabilities for a selection of geometries of the various model hydrogen systems with the aug-cc-pVDZ basis. All quantities are in atomic units, and calculated with either the FCI (H4) or MRAQCC (H6) methods.

Generic image for table
Table II.

Errors relative to FCI for calculated energies of, and polarizabilities perpendicular to the D∞h H4 model with the aug-cc-pVDZ basis. Results were obtained from the set of points {(R 1, R 2)}, where R 1 ∈ {1.0, 1.5, 2.0, 2.5, 3.0}Å and R 2 ∈ {1.0, 1.75, 2.5, 3.25, 4.0}Å.a

Generic image for table
Table III.

Errors relative to FCI for calculated energies, and polarizabilities perpendicular to the plane, in the C2v H4 model with the aug-cc-pVDZ basis. Results were obtained from the set of points {(R, θ)}, where R ∈ {2.25, 2.5, 2.75, 3.0, 3.25}Å and θ ∈ {0, ±2, ±4, ±6, ±8}°.

Generic image for table
Table IV.

Errors relative to FCI for calculated energies of, and polarizabilities perpendicular to the D2h H4 model with the aug-cc-pVDZ basis. Results were obtained from the set of points {(R, θ)}, where R ∈ {1.0, 1.75, 2.0, 2.25}Å and θ ∈ {70, 72, 74, 76, 78, 80, 82, 84, 86, 87, 88, 89}°.

Generic image for table
Table V.

Errors relative to FCI for calculated energies of, and polarizabilities perpendicular to the C2h H4 model with the aug-cc-pVDZ basis. Results were obtained from the set of points {(R, θ)}, where R ∈ {1.0, 1.5, 2.0, 2.5, 3.0}Å and θ ∈ {− 15, 0, 15, 30, 45, 60, 75, 90}°.

Generic image for table
Table VI.

Errors relative to MRAQCC for calculated energies of, and polarizabilities perpendicular to the D∞h H6 model with the aug-cc-pVDZ basis. Results were obtained from the set of points {(R 1, R 2)}, where R 1, R 2 ∈ {1.0, 1.2, 1.4, 1.6, 1.8}Å.

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/content/aip/journal/jcp/137/5/10.1063/1.4738758
2012-08-01
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Application of the quasi-variational coupled cluster method to the nonlinear optical properties of model hydrogen systems
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/5/10.1063/1.4738758
10.1063/1.4738758
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