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Analytic calculation of second-order electric response properties with the normalized elimination of the small component (NESC) method
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10.1063/1.4747335
/content/aip/journal/jcp/137/8/10.1063/1.4747335
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/8/10.1063/1.4747335

Figures

Image of FIG. 1.
FIG. 1.

NESC/B3LYP infrared spectrum of UO2(NO3)2 ·2DMF in the gas phase.

Tables

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Table I.

Comparison of NESC/CCSD(T) and NESC/PBE0 dipole moments of diatomic molecules in the ground state with the corresponding experimental and other theoretical values.

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Table II.

Polarizabilities (Å3) at optimized geometries as obtained with NESC/MP2, NESC/PBE0, or non-relativistic (NR) calculations. Experimental values are given in parentheses for comparison.

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Table III.

Comparison of NESC geometries (distances in Å), vibrational frequencies (cm−1), and infrared intensities scaled by the degeneracies (km/mol) with the corresponding experimental values measured in the gas or the solid phase (the latter is indicated by solid).

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Table IV.

Comparison of NESC/B3LYP frequencies of UO2(NO3)2 ·2 DMF (C2-symmetry) with experimental values. The infrared intensities of infrared active vibrational modes are given in the parentheses.

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/content/aip/journal/jcp/137/8/10.1063/1.4747335
2012-08-28
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Analytic calculation of second-order electric response properties with the normalized elimination of the small component (NESC) method
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/8/10.1063/1.4747335
10.1063/1.4747335
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