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The Successive OH Binding Energies of Sc(OH)n+ for n=1-3

Authors :
Bauschlicher, Charles W., Jr
Partridge, Harry
Arnold, James O
Publication Year :
1996
Publisher :
United States: NASA Center for Aerospace Information (CASI), 1996.

Abstract

The geometries of Sc(OH)n+, for n = 1-3, have been optimized using density functional theory, in conjunction with the B3LYP hybrid functional. The zero-point energies are computed at the same level of theory. The successive OH bond energies have been computed at the CCSD(T) level for ScOH+ and Sc(OH)2+. The computed result for ScOD+ is in excellent agreement with the recent experiment of Armentrout and co-workers. There is a dramatic drop for the third OH, because Sc+ has only two valence electrons and therefore the bonding changes when the third OH is added. The difference between the B3LYP and CCSD(T) OH binding energies for the first two OH groups is discussed.

Details

Language :
English
Database :
NASA Technical Reports
Notes :
RTOP 242-80-01
Publication Type :
Report
Accession number :
edsnas.20020040841
Document Type :
Report