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Potential-energy surface and van der Waals motions of -difluorobenzene-argon cation
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Image of FIG. 1.
FIG. 1.

Bond lengths (in angstrom) in the cationic and neutral (the numbers in parentheses) DFB monomer (a). Schematic drawing of the positive (white) and negative (gray) nodal domains of the HOMO in the neutral DFB monomer (b).

Image of FIG. 2.
FIG. 2.

Comparison of the ab initio UMP2, PMP2, and ROMP2 interaction energy of with the MP2 interaction energy of ArDFB for (a) and (b) . The coordinate is given in angstrom.

Image of FIG. 3.
FIG. 3.

Contour plots of the corrected ROMP2/ADZ potential surface of in the plane (a), in the plane (b), and in the plane at (c). The difference between the surfaces of the cationic and neutral complex is represented by the contours in the plane at (d). The coordinates , , and are in angstrom and the values of subsequent contours differ by .

Image of FIG. 4.
FIG. 4.

Energy levels of the vibrational states up to for , (1,0), (0,1), (2,0), and (1,1).

Image of FIG. 5.
FIG. 5.

Contour plot of the wave function of in the plane at . It is assigned to the (4,1,0) vibrational state. The coordinates are in angstrom.

Image of FIG. 6.
FIG. 6.

Contour plots of the wave functions of in the plane and plane at for [(a) and (b)], [(c) and (d)], and [(e) and (f)]. The coordinates are in angstrom.


Generic image for table
Table I.

Comparison of the fitted PESs of for different values of the parameter in the expansion function. The coordinate of Ar is in angstrom and the ROMP2/ADZ ab initio energy and are in . The standard error of the global fit is given in .

Generic image for table
Table II.

Parameters for carbons , hydrogens , and fluorines of the PES fitted to be ab initio ROMP2/ADZ interaction energy calculated for .

Generic image for table
Table III.

Calculated vibrational vdW energy levels of . They are assigned by approximate quantum numbers and for the bending, and for the stretching modes. The coordinate amplitudes for , , and are in angstrom.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Potential-energy surface and van der Waals motions of p-difluorobenzene-argon cation