TY - JOUR T1 - THE EFFECT OF THE ROTATION ENERGİES OF H2+ MOLECULE ON THE Ne + H2+ --> NeH+ + H REACTION TT - H2+ MOLEKÜLÜNÜN DÖNME ENERJİLERİNİN Ne + H2+  NeH+ + H REAKSİYONU ÜZERİNDEKİ ETKİSİ AU - Karabulut, Ezman PY - 2018 DA - December Y2 - 2018 DO - 10.16984/saufenbilder.340849 JF - Sakarya University Journal of Science JO - SAUJS PB - Sakarya University WT - DergiPark SN - 2147-835X SP - 1552 EP - 1558 VL - 22 IS - 6 LA - en AB - The noble gas atoms suchas He, Ne and Ar have significantly electronic ionization values around liquidnitrogen temperature (at low temperature values). Because of this feature, thenoble gases which are used for some gas detectors, and which is related certainchemical process occurring in the low temperature regions of atmosphere areencouraged to be researched. The chemical reactions subjected to these noblegas atoms have been believed to exhibit important behaviors at the sametemperature values. The investigation of their quantum effects in particularenergy range and the dependence on temperature of chemical reactions consistingof atom-diatom molecular systems include the subject of reaction dynamics. Thetitle reaction has showed stable structure feature in the interaction regionwhich is the nearest inter-atomic distance. For this reason, it causes to beexamined of dynamic effects by depending on quantum states of initial hydrogenion. The contributions of angular behaviors of hydrogen ion related to totalangular momentum and the effects of these behaviors to reaction formations areexamined via three dimensional quantum mechanical methods. KW - Noble gas KW - Zero-point energy KW - Reaction probabilities KW - Angular momentum N2 - He, Ne ve Ar gibi soy gaz atomları, sıvı nitrojensıcaklığında (düşük sıcaklık değerlerinde) önemli ölçüde elektronik iyonlaşmadeğerlerine sahiptirler. Bu özellikten dolayı, bazı gaz detektörleri içinkullanılan ve atmosferin düşük sıcaklık bölgelerinde meydana gelen bazıkimyasal süreçlerle ilgili asal gazlar araştırılmaya teşvik edilmektedir. Busoy gazlara konu olan kimyasal reaksiyonlar, aynı sıcaklık değerlerinde önemlidavranışlar sergilediği düşünülür. Belirli enerji aralığındaki kuantumetkilerinin araştırılması ve atom- iki atom moleküler sistemlerinden oluşankimyasal reaksiyonların sıcaklığına bağımlılığının araştırılması, reaksiyondinamiği konusunu içerir. Başlık reaksiyonu, en yakın atomlar arası mesafedekietkileşim bölgesinde kararlı yapı özelliğini göstermiştir. Bu nedenlebaşlangıçtaki hidrojen iyonunun kuantum durumlarına bağlı olarak dinamiketkilerin incelenmesine neden olur. Toplam açısal momentum ile ilgili hidrojeniyonunun açısal davranışlarının katkıları ve bu davranışların reaksiyonoluşumlarına etkisi üç boyutlu kuantum mekanik yöntemlerle incelenmiştir. CR - 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. CR - 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. CR - 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. CR - 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. CR - 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. CR - 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. CR - 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. CR - 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. CR - 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. CR - 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. CR - A. Aşkar ve C. S. Çakmak, “Explicit Integration for the Time-Dependent Schrödinger Equation for Collision Problems” J. Chem. Phys. 68, 2794, 1978. CR - M. D. Feit, J. A. Fleck and A. Steiger, “Solution of the Schrödinger Equation for Collision Problems,” J. Chem. Phys., 68, 2794, 1978. CR - H. Tal-Ezer and R. Kosloff, “An Accurate and Efficient Scheme for Propagation the time Dependent Schrödinger Equation,” J. Chem. Phys. 81, 3967, 1984. CR - A. Lagana, A. Riganelli, “Reaction and Molecular Dynamics”, springer-Verlag Berlin Heidelberg, pp. 74-87, 2000. CR - 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. CR - 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. CR - 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. CR - F. Gogtas, “Time- Dependent Quantum Dynamics of Reactive Scattering Li+HF → LiH+F,” Ph. D. Thesis, University of Bristol, p.195, 1995. UR - https://doi.org/10.16984/saufenbilder.340849 L1 - https://dergipark.org.tr/en/download/article-file/437329 ER -