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PKP Metadata Items |
Metadata for this Document |
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| 1. |
Title |
Title of document |
On symmetry breaking of CH5+ ions and deuterated variants (CHxD (5-x) +): real or artefactual rotational motions? |
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Creator |
Author's name, affiliation, country |
Majid Monajjemi; Department of Chemical Engineering, Central Tehran Branch, Islamic Azad University, Tehran, Iran.; Iran, Islamic Republic of |
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Subject |
Discipline(s) |
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Subject |
Keyword(s) |
symmetry breaking, CH5+ ions, rotational motions |
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Description |
Abstract |
Protonated methane, CH5+, has unusual vibrational and rotational behavior because its three nonequivalent equilibrium structures have nearly identical energies and its five protons scramble freely. Although a few theoretical papers have been published on the quantum mechanics of these systems, a better understanding requires spectral and conformational analysis. Post hartree-fock, Møller-Plesset and DFT calculations with the correlation consistent polarized valence double and triple zeta basis sets have been accomplished for estimating the thermodynamic data and zero-point energies of CHxD(5-x)+ .The present results indicates the normal modes agree with qualitative of CHxD(5-x)+ which modes 10 indicates CH5+ is highly fluxional and has a complex spectrum while the C-H bonds which are broken and reformed all the time. The spectrum of mode 12 is highly complex with red-and some blue shifts. In particular, modes 8 and 10 be attributed to the rapid coupling of the CH-stretching normal mode to motions more closely related to isomerization, i.e., bending or rocking. There has thus been a long debate whether CH5+ has a structure at all or not and is it real rotational motions or artefactual. |
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Publisher |
Organizing agency, location |
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Contributor |
Sponsor(s) |
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Date |
(YYYY-MM-DD) |
30-07-2018
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Type |
Status & genre |
Peer-reviewed Article |
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Type |
Type |
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Format |
File format |
PDF |
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| 10. |
Identifier |
Uniform Resource Identifier |
https://revues.imist.ma/index.php/morjchem/article/view/9771 |
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| 10. |
Identifier |
Digital Object Identifier (DOI) |
https://doi.org/10.48317/IMIST.PRSM/morjchem-v6i4.9771 |
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| 11. |
Source |
Title; vol., no. (year) |
Moroccan Journal of Chemistry; Vol 6, No 4 (2018) |
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Language |
English=en |
en |
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Relation |
Supp. Files |
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Coverage |
Geo-spatial location, chronological period, research sample (gender, age, etc.) |
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| 15. |
Rights |
Copyright and permissions |
Copyright (c) 2018 Moroccan Journal of Chemistry
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