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Nitrous oxide dimer: A new potential energy surface and rovibrational spectrum of the nonpolar isomer
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10.1063/1.3494542
/content/aip/journal/jcp/133/13/10.1063/1.3494542
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/13/10.1063/1.3494542

Figures

Image of FIG. 1.
FIG. 1.

Coordinates used to define dimer geometries. (a) Length of , center-of-mass separation, angles of NNO-vectors ( and ) with respect to ( and ), and torsional angle from to around . (b) Directional angles (with tilde) used to define con- and disrotatory coordinates [Eq. (3)] for planar structures.

Image of FIG. 2.
FIG. 2.

Structures corresponding to minima on 3ZaP PES (see text and Tables I and II).

Image of FIG. 3.
FIG. 3.

CCSD(T) energies of eight stationary points on the 3ZaP IMLS surface calculated with (a) larger bases and (b) larger bases with CP-corrections.

Image of FIG. 4.
FIG. 4.

Energies of eight stationary points on the 3ZaP IMLS surface: AVDZ, AVTZ, and AVQZ results with and without CP-correction are presented for the standard CCSD(T) method (CCSD(T)-F12b/CBS energies are shown for comparison).

Image of FIG. 5.
FIG. 5.

Energies of eight stationary points on the 3ZaP IMLS surface: (a) CCSD(T)-F12b energies are compared for VDZ, AVDZ, VTZ, AVTZ, AVQZ, and CBS (see text). (b) Basis set errors for and -F12 bases.

Image of FIG. 6.
FIG. 6.

Contour plot of F12b PES and disrotatory coordinate [with minimization of conrotatory coordinate , see text and Eq. (3)]. Structures corresponding to six stationary points are shown at the bottom.

Image of FIG. 7.
FIG. 7.

Probability density plots for torsional states [(a)–(h)]. No strong coupling to other modes is observed. The contour interval is 0.4 and the smallest (outermost) contour is 0.4.

Image of FIG. 8.
FIG. 8.

Probability density plots for the geared states [(a)–(c)]. Geared states with more quanta show evidence of coupling. The contour interval is 0.5 and the smallest (outermost) contour is 0.5.

Image of FIG. 9.
FIG. 9.

The vdW-stretch fundamental state (top two panels) and the antigeared fundamental state (bottom two panels) are plotted showing the coupling between the two modes. The contour interval is 0.5 and the smallest (outermost) contour is 0.5.

Image of FIG. 10.
FIG. 10.

The vdW-stretch and geared combination state (0110) showing coupling between the two modes. The contour interval is 0.5 and the smallest (outermost) contour is 0.5. 

Tables

Generic image for table
Table I.

Geometric parameters for isomers of NNO dimer located on IMLS fitted PES (CCSD(T)/3ZaP). Distances are in angstroms and angles are in degrees.

Generic image for table
Table II.

Ab initio energies for isomers on the 3ZaP PES (see Fig. 2).

Generic image for table
Table III.

Explicitly correlated CCSD(T)-F12b calculations of well depth.

Generic image for table
Table IV.

Explicitly correlated CCSD(T)-F12b calculations for isomeric minima and TSs located along disrotatory coordinate on the fitted 3ZaP/IMLS PES.

Generic image for table
Table V.

Energies and geometric parameters for isomers of dimer located on IMLS fitted PES (CCSD(T)-F12b/VTZ-F12).

Generic image for table
Table VI.

The lowest vibrational levels (in ) of for each irrep relative to the ZPE of . The quantum numbers (torsion), (geared bend), (vdW-stretch), and (antigeared bend) are for the four intermolecular modes.

Generic image for table
Table VII.

rotational levels (in ) of for vibrational states below . Rotational constants are determined from the levels (see text).

Generic image for table
Table VIII.

Rotational constants (in ) of for the three lowest vibrational states obtained by fitting to computed levels up to .

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/content/aip/journal/jcp/133/13/10.1063/1.3494542
2010-10-04
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Nitrous oxide dimer: A new potential energy surface and rovibrational spectrum of the nonpolar isomer
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/13/10.1063/1.3494542
10.1063/1.3494542
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