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Rare gas atomic number dependence of the hyperpolarizability for rare gas inserted fluorohydrides, HRgF (, Ar, and Kr)
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10.1063/1.3192102
/content/aip/journal/jcp/131/4/10.1063/1.3192102
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/4/10.1063/1.3192102

Figures

Image of FIG. 1.
FIG. 1.

Crucial transitions of HHeF, HArF, and HKrF.

Image of FIG. 2.
FIG. 2.

Comparing the value of HRgF with that of subunits and Rg (, Ar, and Kr).

Image of FIG. 3.
FIG. 3.

The and values for HHeF, HArF, and HKrF.

Tables

Generic image for table
Table I.

Bond lengths (in Å) for HRgF (, Ar, and Kr).

Generic image for table
Table II.

Wiberg bond index (WBI) and NBO charge .

Generic image for table
Table III.

Atomic radius (in Å) (Refs. 33 and 34), H–Rg distance (in Å), electronegativity (Ref. 35), electronegative difference between H and Rg, and Wiberg bond index WBI(H–Rg).

Generic image for table
Table IV.

The polarizability (in a.u.), the first hyperpolarizability (in a.u.) at the QCISD/aug-cc-pVQZ level, the geometric effect contribution of subunits (in a.u.) and the electronic effect contribution of Rg subunits (in a.u.), the ground-state dipole moment (in a.u.), the transition dipole moment (in a.u.), the difference between the ground and excited-state dipole moments (in a.u.), the transition energy (in eV) at the CIS/aug-cc-pVTZ level, the at QCISD/aug-cc-pVTZ level, at the QCISD level with aug-cc-pVQZ for H and F, using LANL2DZ basis set to consider the relativistic effects of Ar or Kr atom.

Generic image for table
Table V.

The estimated QCISD values and the CPHF values (in parentheses) of frequency dependent hyperpolarizabilities in a.u. with the aug-cc-pVQZ basis set.

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/content/aip/journal/jcp/131/4/10.1063/1.3192102
2009-07-24
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Rare gas atomic number dependence of the hyperpolarizability for rare gas inserted fluorohydrides, HRgF (Rg=He, Ar, and Kr)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/4/10.1063/1.3192102
10.1063/1.3192102
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