THE EFFECT OF THE ROTATION ENERGİES OF H2+ MOLECULE ON THE Ne + H2+ --> NeH+ + H REACTION

Yıl 2018, , 1552 - 1558, 01.12.2018

Ezman Karabulut

https://doi.org/10.16984/saufenbilder.340849

Öz

The noble gas atoms such
as He, Ne and Ar have significantly electronic ionization values around liquid
nitrogen temperature (at low temperature values). Because of this feature, the
noble gases which are used for some gas detectors, and which is related certain
chemical process occurring in the low temperature regions of atmosphere are
encouraged to be researched. The chemical reactions subjected to these noble
gas atoms have been believed to exhibit important behaviors at the same
temperature values. The investigation of their quantum effects in particular
energy range and the dependence on temperature of chemical reactions consisting
of atom-diatom molecular systems include the subject of reaction dynamics. The
title reaction has showed stable structure feature in the interaction region
which is the nearest inter-atomic distance. For this reason, it causes to be
examined of dynamic effects by depending on quantum states of initial hydrogen
ion. The contributions of angular behaviors of hydrogen ion related to total
angular momentum and the effects of these behaviors to reaction formations are
examined via three dimensional quantum mechanical methods. 

Anahtar Kelimeler

Noble gas, Zero-point energy, Reaction probabilities, Angular momentum

H2+ MOLEKÜLÜNÜN DÖNME ENERJİLERİNİN Ne + H2+  NeH+ + H REAKSİYONU ÜZERİNDEKİ ETKİSİ

Öz

He, Ne ve Ar gibi soy gaz atomları, sıvı nitrojen
sıcaklığında (düşük sıcaklık değerlerinde) önemli ölçüde elektronik iyonlaşma
değerlerine sahiptirler. Bu özellikten dolayı, bazı gaz detektörleri için
kullanılan ve atmosferin düşük sıcaklık bölgelerinde meydana gelen bazı
kimyasal süreçlerle ilgili asal gazlar araştırılmaya teşvik edilmektedir. Bu
soy gazlara konu olan kimyasal reaksiyonlar, aynı sıcaklık değerlerinde önemli
davranışlar sergilediği düşünülür. Belirli enerji aralığındaki kuantum
etkilerinin araştırılması ve atom- iki atom moleküler sistemlerinden oluşan
kimyasal reaksiyonların sıcaklığına bağımlılığının araştırılması, reaksiyon
dinamiği konusunu içerir. Başlık reaksiyonu, en yakın atomlar arası mesafedeki
etkileşim bölgesinde kararlı yapı özelliğini göstermiştir. Bu nedenle
başlangıçtaki hidrojen iyonunun kuantum durumlarına bağlı olarak dinamik
etkilerin incelenmesine neden olur. Toplam açısal momentum ile ilgili hidrojen
iyonunun açısal davranışlarının katkıları ve bu davranışların reaksiyon
oluşumlarına etkisi üç boyutlu kuantum mekanik yöntemlerle incelenmiştir.

Anahtar Kelimeler

Soy gaz, Sıfır nokta enerjisi, Reaksiyon ihtimaliyetleri, Açısal momentum

Kaynakça

• Pendergast, P., Heck, J. M., Hayes, E. F., Jaquet, R.,“Fit of The Potential Energy Surface for The Reaction Ne+H2+  NeH+ + H Using three Different Functional Forms,” Journal of Chemical Physics, 98(6), PP. 4543-4547, 1993.
• Gonzalez, M., Blasco, R. M., Gimenez, X., Aguilar, A., “A Quasiclassical and Approximate Quantum Mechanical Study of the Intramolecular Isotope Effect in Proton Transfer Elementary Reactions: the Ne + HD+  NeH+ (NeD+) + D (H) System at Low and Moderate Collision Energies (0.002-0.77 eV),” Chemical Physics, 209, 355-365, 1996.
• Mayneris, J., Sierra, J. D., Gonzalez, M., “Time Dependent Quantum Dynamics Study of the Ne + H2+ (v=0-4)  NeH+ +H Proton Transfer Reaction”, The Journal of Chemical Physics, 128, 194307, pp. 1-8, 2008.
• Lv, S.-J., Zhang, P.-Y., Han, K.-L., He, G.-Z., “Exact Quantum Scattering Study of the Ne + H2+ Reaction on a New ab Initio Potential Energy Surface”, The Journal of Chemical Physics, 132, 014303, pp. 1-6, 2010.
• Xiao, J., Yang, C.-L., Tong, X.-F., Wang, M.-S., Ma, X.-G., “Quasi-Classical Trajectory Study of the Ne+ H2+  NeH+ + H Reaction Based on Global Potential energy Surface”, The Journal of Physical Chemistry A, 115, pp. 1486-1492, 2011.
• Gamallo, P., Defazio, P., Gonzalez, M., “Time Dependent Quantum Dynamics Study of the Ne + H2+ (v0=0-4, j0=1) NeH++H Proton Transfer Reaction, Including the Coriolis Coupling. A System with Oscillatory Cross Sections”, The Journal of Physical Chemistry A, 115, pp. 11525-11530, 2011.
• Gamallo, P., Larranaga, F. H., Gonzalez, M., “Resonances in the Ne + H2+  NeH+ + H Proton-Transfer Reaction”, The Journal of Physical Chemistry A, 117, pp. 5393-5400, 2013.
• Gamallo, P., Martinez, R., Sierra, J. D., Gonzalez, M., “Understanding the Effect of Vibrational Excitation in Reaction Dynamics: The Ne + H2+ (v0=0-17, j0=1) NeH++H, Ne + H+ + H Proton Transfer and Dissociation Cross Sections”, Phys. Chem. Chem. Phys., 16, 6641-6648, 2014.
• Yao, C.-X., Zhang, P.-Y.,“Time Dependent Wave-Packet Quantum Dynamics Study of the Ne + D2+ (v0=0-2, j0 =0)  NeD+ + D Reaction: Including the Coriolis Coupling”, The Journal of Physical Chemistry A, 118, 5076-5082, 2014.
• G. G. Balint-Kurti, R. N. Dixon, and C. C. Marston, “Grid Methods for solving the Shrödinger-equation and time-dependent quantum Dynamics of molecular photofragmentation and reactive scattering processes, Int. Rev. Phys. Chem. 11, 317-344, 1992.
• A. Aşkar ve C. S. Çakmak, “Explicit Integration for the Time-Dependent Schrödinger Equation for Collision Problems” J. Chem. Phys. 68, 2794, 1978.
• M. D. Feit, J. A. Fleck and A. Steiger, “Solution of the Schrödinger Equation for Collision Problems,” J. Chem. Phys., 68, 2794, 1978.
• H. Tal-Ezer and R. Kosloff, “An Accurate and Efficient Scheme for Propagation the time Dependent Schrödinger Equation,” J. Chem. Phys. 81, 3967, 1984.
• A. Lagana, A. Riganelli, “Reaction and Molecular Dynamics”, springer-Verlag Berlin Heidelberg, pp. 74-87, 2000.
• S. K. Gray, G. G. Balint- Kurti, “Quantum Dynamics with Real Wave Packets, Including Application to three Dimansional D+H2 Reactive Scattering,” Chem. Phys., 108, 950, 1998.
• R. A. Sultanov, N. Balakrishnan, “Oxygen Chemistry in the Interstellar Medium: The Effect of Vibrational Excitation of H2 in the O(3P)+H2 Reaction “ The Astrophsical Journal, 629, pp. 305-310, 2005.
• X. Tang, C. Houchins, K. Lau, C. Y. Ng, R. A. Dressler, Y. Chiu, T. Chu, K. Han, “Time dependent wave packet Quantum Scattering Study of The Reaction He+HD,” Journal of Chem. Phys., 127, 164318, 2007.
• F. Gogtas, “Time- Dependent Quantum Dynamics of Reactive Scattering Li+HF → LiH+F,” Ph. D. Thesis, University of Bristol, p.195, 1995.