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-branch linewidths of perturbed by : Experiments and quantum calculations from an ab initio potential
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10.1063/1.2731789
/content/aip/journal/jcp/126/20/10.1063/1.2731789
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/20/10.1063/1.2731789

Figures

Image of FIG. 1.
FIG. 1.

Scheme of the high temperature Raman cell used for the measurements at 440 and .

Image of FIG. 2.
FIG. 2.

Kinetic energy distribution of the perturber molecules of the system at 77 and (dotted and dashed lines, respectively), and pressure broadening collisional cross section for the line (solid line). The pressure broadening collisional cross section values (square) obtained by CS methods for are also reported. The thermal averaged values (circle) of this parameter at and obtained by CC method are also included for comparison.

Image of FIG. 3.
FIG. 3.

Potential energy of as a function of the intermolecular distance for some selected conformations of the dimer: for H, (0°, 0°, 0°) for L, (90°, 90°, 90°) for X, (90°, 0°, 0°) for , and (0°, 90°, 0°) for .

Image of FIG. 4.
FIG. 4.

Comparison between experimental and theoretical values of the -branch line broadening coefficient (HWHM) for several , in , (a) for , (b) for , (c) for , and (d) for .

Tables

Generic image for table
Table I.

Ab initio characteristics of the intermolecular potential for selected conformations of the dimer using different ab initio methods and several basis sets: (a) CCSD(T) with aug-cc-pVTZ basis sets, (b) CCSD(T) with aug-cc-pVQZ basis sets, (c) CCSD(T) with Sadlej basis sets augmented with mid bond functions (MBFs), (d) SAPT with Sadlej basis , and (e) SAPT with aug-cc-pVTZ basis sets. and .

Generic image for table
Table II.

Comparison between experimental and theoretical [close coupling (CC) or coupled states (CS)] values of the -branch line broadening coefficients [half-width at half maximum (HWHM)] of the system for several and temperatures. All values are in .

Generic image for table
Table III.

Binding energies and equilibrium distances of the potential obtained with the CCSD(T) method using the Sadlej basis sets augmented with midbond functions and comparison with the previous findings of Salazar et al. (Ref. 7).

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/content/aip/journal/jcp/126/20/10.1063/1.2731789
2007-05-22
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Q-branch linewidths of N2 perturbed by H2: Experiments and quantum calculations from an ab initio potential
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/20/10.1063/1.2731789
10.1063/1.2731789
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