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How important is correlation in the description of the Ni-H2O interaction

✍ Scribed by Charles W. Bauschlicher Jr.

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
457 KB
Volume
142
Category
Article
ISSN
0009-2614

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✦ Synopsis

Using very large basis sets, which can accurately describe the polarizability of Ni and Hz0 and the dipole moment of H,O, the dipole-induced-dipole interaction is shown to be more than 50% of the about 4.8 kcaVmole bonding. Dispersion is found to account for the remainder of the bonding; this is significantly less than in previous estimates. The superposition error at the SCF level is essentially zero, and only 0.5 kcal/mole at the SDCI level, and the binding energy has been corrected for this error.

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