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Linear and nonlinear optical properties of a series of Ni-dithiolene derivatives
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10.1063/1.3238234
/content/aip/journal/jcp/131/13/10.1063/1.3238234
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/13/10.1063/1.3238234

Figures

Image of FIG. 1.
FIG. 1.

The structures of the TTF (1) and some Ni-dithiolene derivatives (2–6). The parameter , estimating the DC, is also given (see text).

Image of FIG. 2.
FIG. 2.

The resonance structures of NiBDT, according to VB computations.

Image of FIG. 3.
FIG. 3.

CASSCF orbitals in which two electrons, forming the singlet biradical, are placed in NiBDT.

Image of FIG. 4.
FIG. 4.

The CASSF and CASPT2 energies of as a function of the twist angle. The moiety is rotated around the axis (Fig. 1).

Image of FIG. 5.
FIG. 5.

The and spin HOMOs of NiBDT and TTF, computed by the UHF method.

Tables

Generic image for table
Table I.

Excited states structure of NiBDT at the diradical optimized structure. The computations have been performed by employing the CASSCF/CASPT2 method.

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Table II.

Weights of eight resonance structures of VB calculations for NiBDT (Fig. 2).

Generic image for table
Table III.

Energy of resonance structures (Fig. 2). All values are in a.u. (conversion factors for energy units: )

Generic image for table
Table IV.

A Basis set study of NiBDT (the B3LYP/SDD optimized geometry was employed to all calculations). The UBHandBHLYP functional was employed. All values are in a.u.

Generic image for table
Table V.

The polarizability and second hyperpolarizability of NiBDT (the properties were computed numerically, base field of 0.005 a.u.). The basis set was used. All values are in a.u. (conversion factors of a.u. to SI and esu are given in Ref. 85).

Generic image for table
Table VI.

The polarizability, second polarizability of some Ni derivatives (the B3LYP/SDD optimized geometry was employed to all calculations) (Fig. 1). All the values (a.u.) were computed by employing the UBHand method. [The basis set was used for C,S, and H. For Ni the SDD effective core potential (Ref. 45) has been employed.]

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/content/aip/journal/jcp/131/13/10.1063/1.3238234
2009-10-07
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Linear and nonlinear optical properties of a series of Ni-dithiolene derivatives
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/13/10.1063/1.3238234
10.1063/1.3238234
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