Abstract
Behavior of shared proton in symmetric dimers of ammonia and lower amine homologs were studied by several theoretical methods. Corresponding optimized structures by density functional theory show an intuitive hypsochromic shift as the degree of methylation is enhanced. Inclusion of nuclear quantum effect, however, changes the whole picture. It was found out that the fundamental vibrational transition corresponding to the shared proton’s stretching motion, νsp is counter intuitive. Based from these calculations, there is a bathochromic shift from ammonia to trimethylamine. These ramifications do clearly indicate that proton is a quantum object. Furthermore, spectroscopic features for the stretching modes of the shared proton and H-bond donor-acceptor atoms were proposed.
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Acknowledgments
This work was financially supported by the Academia Sinica and the National Science Council (NSC101-2113-M-001-023-MY3) of Taiwan. Computational resources are supported in part by the National Center for High Performance Computing. We wish to thank contributions from Linda Shen and Tzu-Chien Wang at the early stage of this project. Fruitful discussions with Prof. Yonggang Yang and Prof. Masanori Tachikawa are also acknowledged.
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Tan, J.A., Li, JW., Kuo, JL. (2015). Proton Quantum Confinement on Symmetric Dimers of Ammonia and Lower Amine Homologs. In: Nascimento, M., Maruani, J., Brändas, E., Delgado-Barrio, G. (eds) Frontiers in Quantum Methods and Applications in Chemistry and Physics. Progress in Theoretical Chemistry and Physics, vol 29. Springer, Cham. https://doi.org/10.1007/978-3-319-14397-2_5
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