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Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

Quantum Dynamics Study of H2/D2 Exchanges and Atomic Motions Due to Momentum Exchanges for Deuterated Variants of Isoelectronic Molecules Containing,,, NH3, and CH4   
Yazarlar (1)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Türkiye
Devamını Göster
Özet
Abstract--: Quantum dynamics deals with the motions, and energy and momentum exchanges of systems whose behavior is governed by the laws of classical quantum mechanics. Through replacing deuterium atoms instead of hydrogen atoms based on quantum computing and quantum molecular behavior measurement of several isoelectronic molecules containing,,, NH3, and CH4, we reached to novel parameters and extended knowledge of the wave function and Eigen values of these type systems. By this work Several of (A = N, C, and B and x = 0 to y) structures such as (x = 0--4), (x = 0--5), and (x = 0--4), as well as (x = 0--5), (x = 0--4), and (x = 0--5) were calculated using the self-consistent field (SCF), configuration interaction including single and double excitations, CASSCF(8,9) methods with aug-cc-pVDZ, aug-ccpVTZ and aug-cc-pVQZ basis sets. Protonated and deuterated variants of structures exhibits somewhat unusual vibrational and rotational behavior. In several structures, comparison between (x = 0, 5) and (x = 0, 5), exhibits nearly planar mono-borne like {(BH3) and H2}, or {(BD3) and D2}, that are essentially equal in energy and allows virtually free rotation of the H2 or D2 moiety. In the structure of the five hydrogen are bonded to the carbon atom by sharing the eight valence electrons. In addition CASSCF (8, 9) calculations with the correlation consistent polarized valence double and triple zeta basis sets have been accomplished for estimating the vibrational data and zero-point energies of those ions. The present results indicates the normal modes agree with qualitative of several of structures. By this work the effects of D2 instead of H2 has been widely discussed in whole of molecular systems in view point of Quantum dynamics and momentum.
Anahtar Kelimeler
(A = C | B | deuterated variants proprties AH5 (A = B | N) | N) | protonated small molecules | quantum dynamics | rotational motion
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 SCOPUS
Makale Dili İngilizce
Basım Tarihi 06-2025
Cilt No 99
Sayı 6
Sayfalar 1315 / 1334
Doi Numarası 10.1134/S0036024425700682
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
Quantum Dynamics Study of H2/D2 Exchanges and Atomic Motions Due to Momentum Exchanges for Deuterated Variants of Isoelectronic Molecules Containing,,, NH3, and CH4

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