ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
The potential energy surface of the van der Waals system HeLi2 is computed for the case in which the system has C2v symmetry and at the Li-Li distance (5.005 bohrs). A comparative study of the results for the two methods used, ab initio Hartree-Fock and second-order Møller-Plesset, and several basis sets, ranging from minimal to near Hartree-Fock quality, is also done. The results show the importance of correcting the basis set superposition error, and the need, in order to obtain a good description of the potential, of basis sets with polarization functions on all the atoms, when the Møller-Plesset method is used. At the Hartree-Fock level, the MINI-1 basis gives results almost of the same quality as the near Hartree-Fock basis.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540080107
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