1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Potential energy surface and rovibrational energy levels of the H2-CS van der Waals complex
Rent:
Rent this article for
USD
10.1063/1.4771658
/content/aip/journal/jcp/137/23/10.1063/1.4771658
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/23/10.1063/1.4771658

Figures

Image of FIG. 1.
FIG. 1.

Set of body fixed coordinates used to describe the diatom-diatom system. The azimuthal angle φ is undefined when θ 1 or θ 2 is equal to 0° or 180°.

Image of FIG. 2.
FIG. 2.

Contour plot of the rigid rotor PES for θ 1 = 0°. The contour lines are equally spaced by 10 cm−1.

Image of FIG. 3.
FIG. 3.

Contour plot of the rigid rotor PES for θ 2 = 0°. The contour lines are equally spaced by 10 cm−1.

Image of FIG. 4.
FIG. 4.

Contour plot of the rigid rotor PES for θ 2 = 180°. The contour lines are equally spaced by 10 cm−1.

Image of FIG. 5.
FIG. 5.

Contour plot of the rigid rotor PES for φ = 0° and R relaxed. The contour lines are equally spaced by 10 cm−1. The optimised values of R span the range [7.10,9.77] a o .

Image of FIG. 6.
FIG. 6.

Cross second virial coefficient calculated with the present PES.

Tables

Generic image for table
Table I.

Calculated rovibrational bound states of pH2-CS for J ≤ 2. For each state, we report the energy in cm−1, the total rotational quantum number J, the parity ɛ, the CS rotational quantum number j 2, the orbital quantum number L, and the percentage weight (w) of the leading basis set function. For some states, several basis functions need to be given in order to distinguish them from lower states with same J and ɛ.

Generic image for table
Table II.

Calculated energies (cm−1) of the rovibrational bound states of oH2-CS for J ≤ 2, along with the associated quantum numbers (J, ɛ).

Generic image for table
Table III.

Energy spacing (cm−1) between pH2-CS bound states associated with two successive values of j 2 for L = 0.

Generic image for table
Table IV.

Energy spacing (cm−1) between para bound levels associated with successive values of L. B rel is the rotational constant of the two-body system H2 + CS calculated from the spacing.

Loading

Article metrics loading...

/content/aip/journal/jcp/137/23/10.1063/1.4771658
2012-12-21
2014-04-20
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Potential energy surface and rovibrational energy levels of the H<sub>2</sub>-CS van der Waals complex
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/23/10.1063/1.4771658
10.1063/1.4771658
SEARCH_EXPAND_ITEM