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Book chapter
Proton Quantum Confinement on Symmetric Dimers of Ammonia and Lower Amine Homologs
Frontiers in quantum methods and applications in chemistry and physics : selected proceedings of QSCP-XVIII (Paraty, Brazil, December, 2013), Vol.29, pp.77-89
Progress in Theoretical Chemistry and Physics, Springer Nature
2015
Web of Science ID: WOS:000366180800005
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, nu(sp) 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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Details
- Title
- Proton Quantum Confinement on Symmetric Dimers of Ammonia and Lower Amine Homologs
- Publication Details
- Frontiers in quantum methods and applications in chemistry and physics : selected proceedings of QSCP-XVIII (Paraty, Brazil, December, 2013), Vol.29, pp.77-89
- Resource Type
- Book chapter
- Publisher
- Springer Nature; Cham
- Series
- Progress in Theoretical Chemistry and Physics
- Number of pages
- 13
- Copyright
- © Springer International Publishing Switzerland 2015
- Identifiers
- WOS:000366180800005; 99381548019106600
- Academic Unit
- Chemistry; Hal Marcus College of Science and Engineering
- Language
- English