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Ab initio calculations on H transfer in the HF trimer (1985)

Heidrich, D. ; Köhler, H.-J. ; Volkmann, D.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 27 (1985), S. 781-786

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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: Systematic ab initio LCAO MO calculations with basis sets of increasing size have been performed to analyze the changes in relative stabilization energies of the two cyclic (D3h and C3h symmetry) and the noncyclic HF trimers. The results form the basis for a discussion of cyclic H-transfer reactions.

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560270612

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