Calculated vibrational spectra of weak hydrogen bonds |
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| Authors: | Krzysztof Pecul Rudolf Janoschek |
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| Affiliation: | (1) Institut für Theoretische Chemie, Universität Stuttgart, USA;(2) Present address: Department of Chemistry, University of Warszawa, Warszawa, Poland |
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| Abstract: | Potential energy and dipole moment surfaces for the H-bond SH... S in the dimeric methanethiol have been calculated by the SCF-MO-LCGO method, and the vibrational spectrum — transition frequencies and IR absorption intensities at 20 °K — computed. This spectrum is compared with that of the monomeric species and with experimental results. The resulting dimerization energy is 1.4 kcal/mole. |
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| Keywords: | Weak hydrogen bonds Methanethiol dimer Vibrational spectra |
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