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Vibrational corrections to the first hyperpolarizability of the lithium salt of pyridazine Li–H3C4N2
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10.1063/1.4791638
/content/aip/journal/jcp/138/7/10.1063/1.4791638
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/7/10.1063/1.4791638

Figures

Image of FIG. 1.
FIG. 1.

Schematic representation of the lithium salt of pyridazine Li–H3C4N2 molecule optimized at the MP2 level with the aug-cc-pVDZ basis set. The values obtained for the N1N2, N2C3, C3C4, C4C5, C5C6, C6N1, and C4Li bond lengths are 1.351, 1.359, 1.426, 1.417, 1.408, 1.352, and 2.015 Å while the N1N2C3, N2C3C4, C3C4C5, C4C5C6, C5C6N1, and C6N1N2 angles are 118.7, 128.1, 110.5, 120.7, 123.9, and 118.1°, respectively.

Tables

Generic image for table
Table I.

Electronic contributions to the static polarizability and first hyperpolarizability of the lithium salt of pyridazine Li–H3C4N2 calculated at the MP2 level with the aug-cc-pVDZ, d-aug-cc-pVDZ, and aug-cc-pVTZ basis sets (in atomic units).

Generic image for table
Table II.

Electronic contributions to the dynamic polarizability and first hyperpolarizabilities of the lithium salt of pyridazine Li–H3C4N2 calculated at the CCSD level with the aug-cc-pVDZ basis set (in atomic units).

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Table III.

Vibrational frequencies of the lithium salt of pyridazine Li–H3C4N2 calculated at the MP2 level with the aug-cc-pVDZ basis set (in cm−1).

Generic image for table
Table IV.

Pure vibrational corrections to the dynamic fist hyperpolarizabilities of the lithium salt of pyridazine Li–H3C4N2 calculated at the MP2 level with the aug-cc-pVDZ basis set (in atomic units).

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/content/aip/journal/jcp/138/7/10.1063/1.4791638
2013-02-20
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Vibrational corrections to the first hyperpolarizability of the lithium salt of pyridazine Li–H3C4N2
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/7/10.1063/1.4791638
10.1063/1.4791638
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