Study of CD5+ Ions and Deuterated Variants (CHxD(5-x)+): An Artefactual Rotation
Yazarlar (1)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Central Tehran Branch, İran
Makale Türü Özgün Makale (ESCI dergilerinde yayınlanan tam makale)
Dergi Adı Russian Journal of Physical Chemistry A
Dergi ISSN 0036-0244 Wos Dergi Scopus Dergi
Makale Dili İngilizce Basım Tarihi 11-2018
Cilt / Sayı / Sayfa 92 / 11 / 2215–2226 DOI 10.1134/S0036024418110286
Makale Linki http://www.scopus.com/inward/record.url?eid=2-s2.0-85055109247&partnerID=MN8TOARS
Özet
Abstract: Deuterated methane, CD5 +, 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 CD5 + is highly fluxional and has a complex spectrum while the C–D 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 CD-stretching normal mode to motions more closely related to isomerization, i.e., bending or rocking. There has thus been a long debate whether CD5 + has a structure at all or not and is it real rotational motions or artefactual.
Anahtar Kelimeler
CD5 + ions | rotational motions | symmetry breaking
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
Web of Science 32
Scopus 31
Study of CD5+ Ions and Deuterated Variants (CHxD(5-x)+): An Artefactual Rotation

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  • Kastamonu Üniversitesi Rektörlüğü, Kuzeykent Kampüsü, Merkez/Kastamonu
  • unis@kastamonu.edu.tr 03662801000
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