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Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

Real or Artificial StabilityofIons and Deuterated VariantsBased on Ab Initio Calculation and Rotational Spectrum   
Yazarlar (1)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye
Devamını Göster
Özet
Abstract: Protonated methane,, has unusual vibrational and rotational behavior because its three nonequivalent equilibrium structures have nearly identical energies and its five protons scramble freely. The highly flexible, molecular ion has been shown by ab initio calculations to have 120 symmetrically equivalent minima of Cs symmetry in its ground electronic state. Complete proton rearrangement, making all minima accessible to each other, is possible as a result of two large-amplitude internal motions: an internal rotation about the C3 axis with an ab initio barrier of 30 cm--1 and an internal flip motion with an ab initio barrier of 300 cm--1 that exchanges protons between the H2 and groups. We calculate the structure of the J = 2 1 and 1 0 rotational transitions of, and also other variants containing. Although many 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 calculation with the correlation consistent polarized valence double and triple zeta basis sets have done for the zero-point energies of. The present results indicates the mode 8, 12, and 10 agree with qualitative of, which is highly fluxional and has a complex spectrum while the C--X bonds which are broken and reformed all the time. The spectrum of mode 12 is highly complex with huge red-and some blue shifts. In particular, they can be attributed to the rapid coupling of the original CH-stretching normal mode to motions more closely related to isomerization, i.e., bending or rocking. There has thus been a long debate whether has a structure at all or not and is it real rotational motions or artificial. In addition, we include the contribution to the torsional barrier from the zero point energies of the other (high-frequency) vibrations, the effect of centrifugal distortion, and the effect of second-order rotation-vibration interactions.
Anahtar Kelimeler
ions | artificial rotational motions | deuterated variants | rotational motions
Makale Türü Özgün Makale
Makale Alt Türü SCOPUS dergilerinde yayımlanan tam makale
Dergi Adı Russian Journal of Physical Chemistry A
Dergi ISSN 0036-0244 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler SCI-Exp, SCOPUS, CCR Database, Chemistry Server Reaction Center, Curation, Current Contents Physical Chemical & Earth Sciences, Essential Science Indicators, Reaction Citation Index, Reference Master, Sophia
Makale Dili İngilizce
Basım Tarihi 12-2024
Cilt No 98
Sayı 12
Sayfalar 2778 / 2791
Doi Numarası 10.1134/S0036024424702029
Atıf Sayıları
Real or Artificial StabilityofIons and Deuterated VariantsBased on Ab Initio Calculation and Rotational Spectrum

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