Paper on the O(3P) + HCl reaction on the "new" S4 potential energy surface

The S4 surface is based on a new scaling of the MR-CI+Q/SEC ab initio data for the 3A'' state.  It appears to have the right barrier height (9.78 kcal/mol). A preprint (to appear in J. Chem. Phys.) describing QCT calculations on this surface and comparison of the product rotational distributions to the experimental results obtained by the Zare group is available for downloading at the following links. To download, hold down the SHIFT key and click on the link.

PDF Version:
Text (148 K)
Figure 1 (122 K)
Figure 2 (54 K)
Figure 3 (45 K)
Figure 4 (27 K)
Figure 5 (25 K)
Figure 6 (27 K)
Figure 7 (87 K)

PostScript Version:
Text (3.62 Mb)
Figure 1 (353 K)
Figure 2 (228 K)
Figure 3 (164 K)
Figure 4 (103 K)
Figure 5 (91 K)
Figure 6 (99 K)
Figure 7 (302 K)

Version Date: April 7, 1999

Just in case you are interested:
Comparison of VTST rate coeffts. calculated using POLYRATE 8.0 on KSG, RSW S2, and S4C potential surfaces with available experimental data.

Last modified: February 19, 1999

A PDF version and a PS version of this figure are available for downloading and printing.  To download, hold down the SHIFT key and click on the link.