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Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Microscopic origin of quantum plasticity in small H3+(H2)n (n = 1-3) clusters revealed by path integral molecular
Kotomi Nishikawa1, Hikaru Tanaka1, Kazuaki Kuwahata2
1Department of Chemistry and Biomolecular Science, Faculty of Engineering, Gifu University, Yanagido 1-1, Gifu 501-1193, Japan. udagawa.taro.f1@f.gifu-u.ac.jp.
Abstract:
We investigate the microscopic origin of "quantum plasticity," i.e., flexible molecular geometries induced by nuclear quantum effects, in small H3+(H2)n (n = 1-3) clusters using first-principles path integral molecular dynamics simulations. Nuclear quantum effects soften the rotational barriers of the H2 ligands, stabilizing structurally flexible configurations absent in classical descriptions.
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