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Automatic generation of force fields and property surfaces for use in variational vibrational calculations of anharmonic vibrational energies and zero-point vibrational averaged properties
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10.1063/1.2352734
/content/aip/journal/jcp/125/12/10.1063/1.2352734
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/12/10.1063/1.2352734
View: Tables

Tables

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Table I.

Electronic ground state geometry (in angstroms and degrees) for and .

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Table II.

Fundamental vibrational frequencies for . The number of HO one-mode basis functions is 16. Results are given in . HO refers to the harmonic oscillator approximation.

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Table III.

Fundamental vibrational frequencies for . The number of HO one-mode basis functions is 16 and in the correlated vibrational structure calculations the number of modals included is 7. Results are given in . HO refers to the harmonic oscillator approximation. : CH symmetric stretch, : CO stretch, : HCH bend, : out-of-plane bend, : CH antisymmetric stretch, and : rock.

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Table IV.

Electronic and zero-point vibrational VSCF and FVCI contributions to the dipole moment for and . The number of one-mode basis functions is 16 and for the number of modals included in the correlated vibrational structure calculations is 7. Results are given in Debye. Results for water are based on and for formaldehyde we have used . Experimental values (including vibrational corrections) are water: (see Ref. 74) and formaldehyde: (see Ref. 56).

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Table V.

Electronic and zero-point vibrational FVCI contributions to the static polarizability and static hyperpolarizability tensors for . The number of one-mode basis functions is 16. The electronic structure calculations are CCSD/d-aug-cc-pVTZ. Results are given in a.u.

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Table VI.

Electronic and zero-point vibrational FVCI contributions to the static polarizability and static hyperpolarizability tensors for . The number of one-mode basis functions is 16 and the number of modals included in the FVCI calculations is 7. The electronic structure calculations are at the level of CCSD/aug-cc-pVTZ. Results are given in a.u.

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Table VII.

Electronic and zero-point vibrational VSCF and FVCI contributions to the dynamic polarizability tensor for and . The number of one-mode basis functions is 16 and for the number of modals included in the FVCI calculations is 7. The electronic structure calculations are at the level of CCSD/d-aug-cc-pVTZ for and CCSD/aug-cc-pVTZ for . Results are given in a.u.

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Table VIII.

Electronic and zero-point vibrational VSCF and FVCI contributions to the dynamic second-harmonic-generation first hyperpolarizability tensor for and . The number of one-mode basis functions is 16 and for the number of modals included in the FVCI calculations is 7. The electronic structure calculations are at the level of CCSD/d-aug-cc-pVTZ for and CCSD/aug-cc-pVTZ for . Results are given in a.u.

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Table IX.

Comparison of the present and literature values of the ZPVCs to the static (hyper)polarizabilities. Results indicated with PT are obtained using perturbational expressions. For details on the “present work” calculations see the text. Results are in a.u.

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Table X.

Parameters for representing and SHG as function of frequency. For definitions see the text. Results are given in a.u.

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/content/aip/journal/jcp/125/12/10.1063/1.2352734
2006-09-29
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Automatic generation of force fields and property surfaces for use in variational vibrational calculations of anharmonic vibrational energies and zero-point vibrational averaged properties
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/12/10.1063/1.2352734
10.1063/1.2352734
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