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Dynamic (hyper)polarizabilities of the sulphur dioxide molecule: Coupled cluster calculations including vibrational corrections
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10.1063/1.3673569
/content/aip/journal/jcp/136/1/10.1063/1.3673569
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/1/10.1063/1.3673569
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Tables

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Table I.

Electronic contributions to the static (hyper)polarizabilities of the sulphur dioxide molecule calculated on the experimental geometry (R = 1.43076 Å and θ = 119.33°) at the CCSD level with the d-aug-cc-pVTZ, t-aug-cc-pVTZ, d-aug-cc-pVQZ, and t-aug-cc-pVQZ basis sets (in atomic units).

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Table II.

Electronic contributions to the dynamic (hyper)polarizabilities of the sulphur dioxide molecule calculated on the experimental geometry (R = 1.43076 Å and θ = 119.33°) at the CCSD level with the d-aug-cc-pVQZ basis set (in atomic units).

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Table III.

Electronic contributions to the (hyper)polarizabilities of the sulphur dioxide molecule calculated on the experimental geometry (R = 1.43076 Å and θ = 119.33°) at the CC2 and CCSD levels with the d-aug-cc-pVQZ basis sets (in atomic units). CCSDMC means dynamic values estimated at the CCSD level through multiplicative correction scheme using the static and dynamic CC2 values.

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Table IV.

Electronic contributions to the dynamic (hyper)polarizabilities of the sulphur dioxide molecule estimated on the experimental geometry (R = 1.43076 Å and θ = 119.33°) at the CCSD(T) level through the multiplicative correction scheme using dynamic CCSD values obtained with the d-aug-cc-pVQZ basis set and static CCSD and CCSD(T) values from Ref. 32 obtained with the A3 basis set (in atomic units).

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Table V.

Pure vibrational corrections to the dynamic hyperpolarizabilities of the sulphur dioxide molecule calculated on the optimized geometry (R = 1.4415 Å and θ = 118.37°) at the CCSD level with the d-aug-cc-pVTZ basis set (in atomic unit).

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/content/aip/journal/jcp/136/1/10.1063/1.3673569
2012-01-03
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Dynamic (hyper)polarizabilities of the sulphur dioxide molecule: Coupled cluster calculations including vibrational corrections
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/1/10.1063/1.3673569
10.1063/1.3673569
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