| Phys. Chem. Chem. Phys., 2008, 10 | |
Additions and corrections A theoretical treatment of the Ã2Σ+state of the Ar--HS/Ar--SH van der Waals complex |
David M. Hirst, Richard J. Doyle and Stuart R. Mackenziea
Phys. Chem. Chem. Phys., 2004, 6, 5463 (DOI: 10.1039/b411989d). Amendment published 10th January 2008
We regret that in our original article1 there was an inconsistency between the analytical expressions for the potential energy surface and the fit parameters given in Table 1 to the effect that the bl parameters listed in the Table had the wrong sign. The error was in the manuscript rather than in the calculations and the results and interpretations are unchanged. The correct Table is reproduced below with sufficient significant figures to allow reproduction of the exact values given in the original article. We are grateful to Po-Yu Tsai for drawing our attention to this error.
| 0 | 1 | 2 | 3 | 4 | |
| dl | 16.1709156264 | 2.34951521231 | 4.25392427563 | 0.422346076299 | 0.146633768692 |
| bl | 2.25020256328 | 0.244644261570 | 1.05435669418 | 9.31970762968 × 10−2 | 3.33828783014 × 10−2 |
| n | 0 | 1 | 2 | 3 | 4 |
| gn0 | 1.37842790503 × 10−2 | −9.25079984088 × 10−3 | 2.38831690943 × 10−3 | −2.90457234881 × 10−4 | 1.37099005111 × 10−5 |
| gn1 | −8.11688047201 × 10−3 | 6.26407666976 × 10−3 | −2.10537308596 × 10−3 | 3.68279542546 × 10−4 | −2.65582087638 × 10−5 |
| gn2 | −1.83937834053 × 10−2 | 1.14417838087 × 10−2 | −2.23456502901 × 10−3 | 1.03969006249 × 10−4 | 6.87657832840 × 10−6 |
| gn3 | 7.56366250134 × 10−3 | −3.01338093065 × 10−3 | −2.44871725448 × 10−4 | 2.37436849132 × 10−4 | −2.67343861081 × 10−5 |
| gn4 | 1.48917295903 × 10−2 | −1.34087560903 × 10−2 | 4.53037398632 × 10−3 | −6.93462758582 × 10−4 | 4.12669690136 × 10−5 |
| gn5 | −9.25270769967 × 10−3 | 8.27628150319 × 10−3 | −2.85901713451 × 10−3 | 4.60677256891 × 10−4 | −2.95216354658 × 10−5 |
| gn6 | −4.71654245037 × 10−3 | 4.81558478703 × 10−3 | −1.78713688995 × 10−3 | 2.85483527974 × 10−4 | −1.65804982460 × 10−5 |
| gn7 | 2.40531440670 × 10−3 | −2.22007877412 × 10−3 | 7.38625005940 × 10−4 | −1.02862714454 × 10−4 | 4.87119121063 × 10−6 |
| C60 | −2.60698173047 × 10−3 | ||||
| C62 | −1.15402906122 × 10−3 | ||||
| C71 | −1.52783499100 × 10−3 | ||||
| C73 | −1.38463253216 × 10−3 | ||||
| l | 5 | 6 | 7 | ||
| dl | −0.146657873279 | −2.57638253708 × 10−2 | −7.58310377085 × 10−3 | ||
| bl | −4.31558130955 ×10−2 | −4.95947144770 × 10−3 | −1.39261028503 × 10−3 | ||
aPresent address: Department of Chemistry, University of Cambridge, Cambridge, United Kingdom CB2 1EW. E-mail:srm49@cam.ac.uk
1 David M. Hirst, Richard J. Doyle and Stuart R. Mackenzie, Phys. Chem. Chem. Phys., 2004, 6, 5463–5468
The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.