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Issue 9, 1989
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Electronic and geometric structure of the titanium hydrides, TiH+ and TiH+2

Abstract

The electronic and geometric structures of TiH+ and TiH+2 have been studied by ab initio MCSCF and MCSCF-CI techniques. The ground state of TiH+ is 3ϕ, but within 2 kcal mol–1, three states 2B1, 2A2 and 2A1 compete for the ground state of the TiH+2 cation. At the MCSCF + 1 + 2 level, the 2A1 potential-energy surface with respect to the HTiH angle presents two almost symmetrically located energy minima with an energy barrier between them of ca. 1.3 kcal mol–1.

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Article type: Paper
DOI: 10.1039/F29898501391
Citation: J. Chem. Soc., Faraday Trans. 2, 1989,85, 1391-1399
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    Electronic and geometric structure of the titanium hydrides, TiH+ and TiH+2

    A. Mavridis and J. R. Harrison, J. Chem. Soc., Faraday Trans. 2, 1989, 85, 1391
    DOI: 10.1039/F29898501391

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