A Density Functional Theory Study of the Dimers of HX (X = F, Cl and Br)
Kathryn N. Rankin and Russell J. Boyd
Department of Chemistry, Dalhousie University, Halifax N.S., Canada B3H 4J3
(Supporting Information: Tables S1 and S2, 3 pages)
Table S1. Optimized geometrical parametersa for (HF)
2 obtained at the MP2 and QCISD levels
of theory with a variety of basis sets.
Basis Set r(F…F) 1 2 r(H…F)
MP2 QCISD MP2 QCISD MP2 QCISD MP2 QCISD
6-311G 2.707 2.730 15.2 14.5 109.3 111.4 1.816 1.836
6-311G(d) 2.681 2.705 17.7 17.0 100.1 102.2 1.824 1.844 6-311G(d,p) 2.709 2.725 15.5 15.5 98.3 99.4 1.840 1.859 6-311+G(3df,3pd) 2.738 2.749 3.8 3.9 115.6 116.6 1.818 1.833
cc-pVDZ 2.681 2.700 12.1 11.7 99.5 101.6 1.787 1.805
cc-pVTZ 2.717 2.734 8.8 8.7 105.3 106.9 1.810 1.830 aug-cc-pVDZ 2.754 2.767 6.6 6.6 110.7 111.0 1.832 1.848 aug-cc-pVTZ 2.745 2.756 6.3 6.7 111.0 111.9 1.826 1.842
Experimentb 2.72 0.03 10 6 117 6
----a Bond lengths in Å, bond angles in degrees. b Reference 6 and 7.
3
Table S2. Optimized geometrical parametersa for (HCl)
2 obtained at the MP2 and QCISD levels
of theory with a variety of basis sets.
Basis Set r(Cl…Cl) 1 2 r(H…Cl)
MP2 QCISD MP2 QCISD MP2 QCISD MP2 QCISD
6-311G 4.172 4.216 7.6 8.2 110.6 108.9 2.861 2.898
6-311G(d) 4.035 4.104 6.1 6.2 104.0 103.2 2.760 2.825
6-311G(d,p) 4.026 4.098 5.5 5.8 102.2 101.6 2.760 2.830 6-311+G(d,p) 3.946 4.006 4.8 5.2 101.9 101.1 2.677 2.736 6-311++G(d,p) 3.936 3.996 4.0 4.0 102.4 102.1 2.666 2.722 6-311+G(2d,p) 3.911 4.014 8.2 9.0 92.9 92.9 2.653 2.760 aug-cc-pVTZ 3.744 3.853 5.7 6.0 89.9 91.6 2.473 2.583
Experimentb 3.75 – 3.84 9.0 90.0
