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Effective interaction energy of water dimer at room temperature: An experimental and theoretical study
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10.1063/1.2773726
/content/aip/journal/jcp/127/13/10.1063/1.2773726
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/13/10.1063/1.2773726

Figures

Image of FIG. 1.
FIG. 1.

Lorentzian widths (HWHM) for the transition of the band of at as a function of pressure of buffer gases. Error bars indicate one standard deviation determined by the profile-fit procedure. ●: Kr, ▴: Ar. The inset shows an absorption profile for the transition of the band of broadened for of Kr at . Filled circles represent experimental data. The solid curve represents a calculated spectrum with the Voigt function.

Image of FIG. 2.
FIG. 2.

Pressure broadening coefficients of for air as a function of (upper panel) rotational level for , and (lower panel) quasiquantum number for with . ●: This work, ▿: Toth (Ref. 17), ▵: Liu et al. (Ref. 18), solid line: HITRAN (Ref. 16). Error bars indicate one standard deviation determined by the profile-fit procedure.

Image of FIG. 3.
FIG. 3.

Plots of the logarithm of the cross section for the broadening process of the (inverted triangles), (circles), and (triangles) transitions of the band vs the well depth of the dimer of a variety of noble gases (filled circles: Ne, Ar, Kr, and Xe). Solid lines show the results of a linear least-squares fit of the experimental data. See Eq. (3).

Image of FIG. 4.
FIG. 4.

The distribution of the interaction energies at determined by Monte Carlo simulation using ab initio molecular orbital calculation for various configurations of the two molecules. The insert shows the distribution function of dimer configurations for the O–O distances and the angles of the H(hydrogen bonding)–O–O.

Tables

Generic image for table
Table I.

Buffer-gas pressure broadening coefficients , in the unit of for at . (Numbers in parentheses are one standard deviation obtained by the straight-line fitting in units of the last digits quoted.)

Generic image for table
Table II.

Dimerization enthalpies and effective interaction energies of dimer.

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/content/aip/journal/jcp/127/13/10.1063/1.2773726
2007-10-02
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Effective interaction energy of water dimer at room temperature: An experimental and theoretical study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/13/10.1063/1.2773726
10.1063/1.2773726
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