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 (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
Dergi Adı Russian Journal of Physical Chemistry A (Q4)
Dergi ISSN 0036-0244 Dergi Bilgileri (2018)
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
UAK Araştırma Alanları
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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