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A new potential energy surface and predicted infrared spectra of the van der Waals complex
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10.1063/1.3152990
/content/aip/journal/jcp/130/22/10.1063/1.3152990
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/22/10.1063/1.3152990

Figures

Image of FIG. 1.
FIG. 1.

Contour plot (in ) of the differences between the two averaged intermolecular PESs for the ground and states of . The contour spacing is .

Image of FIG. 2.
FIG. 2.

Contour plots of the wave functions of six lowest pure vdW vibrational bound states of for the ground state of .

Image of FIG. 3.
FIG. 3.

Upper panel: Portion of the calculated line intensities for transition of at a rotational temperature of . Lower panel: comparison of the calculated and observed (Ref. 4) spectra, where the intensities were truncated and the transition was taken as a reference.

Tables

Generic image for table
Table I.

The calculated minima at the vibrational averaged potentials and of together with some other ab initio IPESs. The entries are given as (bohr), (deg), and .

Generic image for table
Table II.

The calculated energy levels (in ) for some pure vdW vibrational bound states of the complex for the and 1 states of . and , respectively, denote the vdW stretching and bending mode.

Generic image for table
Table III.

Spectroscopic constants (in ) for the complex at both the ground and the excited states of . Observed data were taken from Ref. 6.

Generic image for table
Table IV.

The calculated and experimental averaged structural parameters and vibrational band origin shifts for .

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/content/aip/journal/jcp/130/22/10.1063/1.3152990
2009-06-12
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A new potential energy surface and predicted infrared spectra of the Ar–CO2 van der Waals complex
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/22/10.1063/1.3152990
10.1063/1.3152990
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