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A theoretical investigation of electric properties of L-arginine phosphate monohydrate including environment polarization effects
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10.1063/1.3501237
/content/aip/journal/jcp/133/14/10.1063/1.3501237
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/14/10.1063/1.3501237

Figures

Image of FIG. 1.
FIG. 1.

Molecular structure of the asymmetric unit of LAP. Note that the and axes are, respectively, required to be parallel to the crystalographic and axes, whereas the is oriented at 8.05° with respect to axis.

Image of FIG. 2.
FIG. 2.

Projection along the axis of the crystal showing the asymmetric unit of LAP embedded in the polarization field of the molecules of the surrounding units treated as point charges.

Image of FIG. 3.
FIG. 3.

Evolution of the calculated values of the dipole moment of LAP with respect to the number of iterations.

Image of FIG. 4.
FIG. 4.

Projection along the axis of the crystal showing the hydrogen-bonded LAP dimer embedded in the polarization field of the molecules of the surrounding units treated as point charges.

Image of FIG. 5.
FIG. 5.

Frequency-dependent values of the correlated first hyperpolarizability of isolated and embedded LAP.

Tables

Generic image for table
Table I.

Basis set effects on the MP2 and [HF] results for the dipole moment (in D), linear polarizability (in ), and first hyperpolarizability (in ) of LAP.

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Table II.

results for the dipole moment components (in D) of LAP as function of the iterative process.

Generic image for table
Table III.

results for the CHELPG atomic charges of isolated and embedded LAP.

Generic image for table
Table IV.

results for the linear polarizability (in ) and first hyperpolarizability (in ) of LAP as a function of iterative process.

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Table V.

results for linear polarizability (in ) and first hyperpolarizability (in ) of the constituent molecules of LAP. Results without BSSE correction are in parentheses.

Generic image for table
Table VI.

MP2/6-311G results for the dipole moment (in D), average linear polarizability (in ), and total intrinsic first hyperpolarizability (in ) of isolated and embedded LAP dimers. For comparison, the corresponding results of monomer are included.

Generic image for table
Table VII.

results for dynamic first hyperpolarizabilities (in ) of LAP obtained using the multiplicative procedure.

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/content/aip/journal/jcp/133/14/10.1063/1.3501237
2010-10-11
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A theoretical investigation of electric properties of L-arginine phosphate monohydrate including environment polarization effects
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/14/10.1063/1.3501237
10.1063/1.3501237
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