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Probing supercritical water with the transition of acetone: A Monte Carlo/quantum mechanics study
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10.1063/1.2428293
/content/aip/journal/jcp/126/3/10.1063/1.2428293
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/3/10.1063/1.2428293

Figures

Image of FIG. 1.
FIG. 1.

Radial distribution function between the oxygen atom of acetone and the oxygen atom of water (top) and between the oxygen atom of acetone and the hydrogen atom of water (bottom).

Image of FIG. 2.
FIG. 2.

Radial distribution function between the center of masses of acetone and water.

Image of FIG. 3.
FIG. 3.

Distribution of calculated transition energy of acetone in water at supercritical condition. The solid and dashed lines correspond to the results in gas phase. TDDFT (INDO/CIS) gives a value of .

Image of FIG. 4.
FIG. 4.

Distribution of calculated transition energies of acetone in water at ambient condition. The solid and dashed lines correspond to the results in gas phase. TDDFT (INDO/CIS) gives a value of .

Image of FIG. 5.
FIG. 5.

Statistical convergence of the solvatochromic shift of acetone in water in the supercritical condition. Uncertainty is the statistical error. Standard deviation is ten times larger.

Image of FIG. 6.
FIG. 6.

Histogram of the electronic transition shifts calculated using the INDO/CIS (top) and the TDDFT (bottom) methods.

Tables

Generic image for table
Table I.

Statistics of the hydrogen bonds formed between acetone and water at supercritical and normal conditions. Also shown are the contributions of the hydrogen bonds to the total solvatochromic shift. The calculated INDO/CIS blueshifts were obtained as average over 600 uncorrelated configurations. Uncertainty is the statistical error.

Generic image for table
Table II.

Solvatochromic shift of acetone in water, both in supercritical and normal conditions, using different solvation shells. Calculated INDO/CIS and blueshift values were obtained as average over 100 uncorrelated configurations. Uncertainty is the statistical error. Standard deviation is ten times larger.

Generic image for table
Table III.

Calculated in-water dipole moments of acetone (Debye) in two thermodynamic conditions. Uncertainty is the statistical error. Standard deviation is ten times larger.

Generic image for table
Table IV.

MC simulation results for hydrogen bond and solute-solvent interaction energies (kcal/mol).

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/content/aip/journal/jcp/126/3/10.1063/1.2428293
2007-01-18
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Probing supercritical water with the n-π* transition of acetone: A Monte Carlo/quantum mechanics study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/3/10.1063/1.2428293
10.1063/1.2428293
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