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Vibrational contributions to cubic response functions from vibrational configuration interaction response theory
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10.1063/1.3652895
/content/aip/journal/jcp/135/15/10.1063/1.3652895
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/15/10.1063/1.3652895
View: Tables

Tables

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Table I.

Effect of the excitation level on the pure vibrational cubic response function for water. All results are in atomic units.

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Table II.

Effect of the excitation level on the pure vibrational cubic response function for formaldehyde. All results are in atomic units.

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Table III.

Multilevel surfaces: effect on pure vibrational cubic response functions. The vibrational wave function level is VCI[3].

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Table IV.

Multilevel surfaces: effect on zero-point vibrational corrections to cubic response functions for water. The vibrational wave function level is VCI[3]. The results are in a.u.

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Table V.

Electronic and vibrational second hyper-polarizability of water. The frequency used is 0.0656 a.u. The nomenclature of the terms follows the one used in Eq. (55). The values in parentheses are the results when not including the additional terms for the pure vibrational linear and quadratic response functions. Results are in a.u.

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Table VI.

The [“α2”], [“μβ”], and [“μ2α”] terms arising from Eqs. (60) and (62) as relevant for the static, dc-Kerr, ESHG, and third harmonic generation (THG) cubic response functions. All values are in a.u.

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Table VII.

Electronic and vibrational second hyper-polarizability of formaldehyde. The frequency used is 0.0656 a.u. The nomenclature of the terms follows the one used in Eq. (55). The values are based on VCI[3] calculations. Results are in a.u.

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/content/aip/journal/jcp/135/15/10.1063/1.3652895
2011-10-20
2014-04-18
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Scitation: Vibrational contributions to cubic response functions from vibrational configuration interaction response theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/15/10.1063/1.3652895
10.1063/1.3652895
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