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• W1610907576 abstract "We compute the geometries and energy separations of 13 low-lying electronic states of Ge5+ and Sn5+ with five different structures (edge-capped tetrahedron, C2v; trigonal bipyramid, D3h; tetragonal pyramid, C4v; planar square, D4h; and planar pentagon, D5h). The complete active space multiconfiguration self-consistent-field method (CASSCF) followed by large scale multireference singles+doubles configuration interaction (MRSDCI) computations that included up to 3.77 million configurations are employed. It was found that upon ionization the symmetrical D3h trigonal bipyramidal structures of Ge5 and Sn5 Jahn–Teller distort into nearly degenerate 2B2 and 2A1 electronic states with edge-capped tetrahedral (C2v) geometry. Atomization and dissociation energies of Ge5+ and Sn5+ as well as adiabatic ionization energies of Ge5 and Sn5 are computed." @default.
• W1610907576 created "2016-06-24" @default.
• W1610907576 creator A5015043445 @default.
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• W1610907576 date "1998-03-15" @default.
• W1610907576 modified "2023-10-17" @default.
• W1610907576 title "Geometries and energy separations of the electronic states of Ge5+ and Sn5+" @default.
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• W1610907576 doi "https://doi.org/10.1063/1.475850" @default.
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