ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
An ab initio investigation of the potential energy hypersurfaces of the Na+/H2 system is presented. The calculations have been performed on SCF level and with the inclusion of correlation effects by means of the CEPA-PNO, IEPA-PNO, and PNO-CI methods. The basis set consists of gaussian lobes (12s, 8p, d) on Na and (8s, p) on H. The distance of the Na nucleus to the midpoint of H2 was varied between 0.0 and 10 bohrs, whereas the region of H—H distances considered was 0.5 to 10 bohrs. The angular dependence of the hypersurface was investigated as well. The system Na+/H2 has an absolute energy minimum for C2v geometry at R equal approximately 5.0 bohrs and rHH = 1.40 bohrs.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560280211
