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First hyperpolarizability of polymethineimine with long-range corrected functionals
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10.1063/1.2741246
/content/aip/journal/jcp/126/19/10.1063/1.2741246
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/19/10.1063/1.2741246

Figures

Image of FIG. 1.
FIG. 1.

Static longitudinal dipole moment per unit cell for increasingly long polymethineimine chains.

Image of FIG. 2.
FIG. 2.

Static longitudinal first hyperpolarizability per unit cell for increasingly long polymethineimine chains.

Tables

Generic image for table
Table I.

Longitudinal dipole moments of all-trans-polymethineimine chains. All values are in au and have been computed with the basis set on the geometry (see Ref. 3). The HF, MP2, B3LYP, and PBE0 results come from Ref. 3. At the bottom of the table, the extrapolated values per unit cell of the polymer are given.

Generic image for table
Table II.

Longitudinal first hyperpolarizabilities of all-trans-polymethineimine chains. All values are in au and have been computed with the basis set on the geometry (see Ref. 3). The HF, MP2, B3LYP, and PBE0 results come from Ref. 3. At the bottom of the table, the extrapolated values per unit cell of the polymer are given.

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/content/aip/journal/jcp/126/19/10.1063/1.2741246
2007-05-21
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First hyperpolarizability of polymethineimine with long-range corrected functionals
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/19/10.1063/1.2741246
10.1063/1.2741246
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