Are any ten-valence-electron HXY species bent in the ground state? Ab initio optimized energies and shapes of HBO, HBS, HAlO, HAlS, and HCS+ and their isomers

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The potential energy surfaces of the HBO--HOB, HBS--HSB, HAlO--HOAl, HAlS--HSAl, and HCS +--HSC + systems, each containing ten valence electrons, were explored by ab initio molecular orbital calculations. Since Walsh's rules predict that all of the energy minima should be linear, and since no nonlinear forms of these molecules or ions have been detected experimentally, it is interesting that theoretical calculations reveal some of them to be distinctly bent in their ground state. The five systems were studied at a minimum of nine uniform levels of theory with basis sets as large as 6-311G(2d,2p), i.e., triple-zeta plus double polarization, and with incorporation of frozen-core and full-core electron correlation at the perturbation orders MP2, MP3, and MP4. The geometry of each stationary-point structure was fully optimized at all levels

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Theoretical or Mathematical/ ab initio calculations HF calculations hydrogen compounds isomerism molecular configurations organic compounds perturbation theory potential energy curves and surfaces of molecules/ frozen-core correlation thioformyl cation HXY Ab initio optimized energies shapes isomers potential energy surfaces ab initio molecular orbital calculations Walsh's rules bent ground state basis sets 6-311G(2d,2p) triple-zeta plus double polarization full-core electron correlation perturbation orders HBO HBS HAlO HAlS/ A3120 Specific calculations and results for atoms and molecules A3190 Other topics in the theory of atoms and molecules A3520B General molecular conformation and symmetry stereochemistry A3520J Molecular barrier heights (internal rotation, inversion) rotational isomerism, conformational dynamics/ HBO/ss B /ss H/ss O/ss HBS/ss B /ss H/ss S/ss HAlO/ss Al /ss H/ss O/ss HAlS/ss Al /ss H/ss S/ss