The effect of quantum and thermal fluctuations on the structure of the floppy molecule C2H3+

Science

Volumn 271, Issue 5246, 1996, Pages 179-181

  Marx, Dominik ^a   Parrinello, Michele ^a  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001509513     PISSN: 00368075     EISSN: None     Source Type: Journal    
DOI: 10.1126/science.271.5246.179     Document Type: Article

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28. 13) real space for the quantum nuclei at 5 K yielded approximately (0, 0, 1.414, 100°, 120°), and the other equivalent maxima are related by symmetry. The uncertainty of the Φ, coordinates is estimated to amount to at least ± 10°.
29. H1CH2 = 117.7. Both structures were obtaned with quantum nuclei at 5 K with the notation defined in (21)
30. A substantial part of the computations was carried out on the SP1 at the IBM Thomas J. Watson Research Center.