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Hyperpolarizabilities of the methanol molecule: A CCSD calculation including vibrational corrections
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10.1063/1.3298914
/content/aip/journal/jcp/132/3/10.1063/1.3298914
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/3/10.1063/1.3298914
View: Tables

Tables

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Table I.

Geometric parameters of the methanol molecule optimized at the CCSD level. Bond lengths are in angstrom and angles in degree. (Experimental results were taken from Ref. 43.)

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Table II.

Vibrational frequencies of the methanol molecule calculated at the CCSD level (in ). (Experimental results were taken from Ref. 44.)

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Table III.

Electronic and zpva contributions to the polarizability of the methanol molecule calculated at the CCSD level (in atomic unit). [RPA results (in parenthesis) were taken from Refs. 32 and 45.]

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Table IV.

Electronic and zpva contributions to the first hyperpolarizability of the methanol molecule calculated at the CCSD level (in atomic unit). Dynamic values correspond to . [RPA results (in parenthesis) were taken from Ref. 45.]

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Table V.

Electronic and zpva contributions to the second hyperpolarizability of the methanol molecule calculated at the CCSD level (in atomic unit). [RPA results (in parenthesis) were taken from Refs. 32 and 45.]

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Table VI.

Contributions of the normal modes for the term of the static zpva corrections to the polarizability and first and second hyperpolarizabilities of the methanol molecule (in atomic units).

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Table VII.

pv correction to the polarizability of the methanol molecule calculated at the CCSD level (in atomic unit). [RPA results (in parenthesis) were taken from Refs. 32 and 45.]

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Table VIII.

pv correction to the first hyperpolarizability of the methanol molecule calculated at the CCSD level (in atomic unit). [RPA results (in parenthesis) were taken from Ref. 45.]

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Table IX.

Contributions of the normal modes for the term of the pv correction to the first hyperpolarizability of the methanol molecule (in atomic unit). Dynamic values correspond to .

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Table X.

pv correction to the second hyperpolarizability of the methanol molecule calculated at the CCSD level (in atomic unit). [RPA results (in parenthesis) were taken from Refs. 32 and 45.]

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Table XI.

Contributions of the normal modes for the terms and of the pv correction to the second hyperpolarizability of the methanol molecule (in ). Dynamic values correspond to .

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/content/aip/journal/jcp/132/3/10.1063/1.3298914
2010-01-21
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Hyperpolarizabilities of the methanol molecule: A CCSD calculation including vibrational corrections
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/3/10.1063/1.3298914
10.1063/1.3298914
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