SavedAdd your journal

Journals / Journal of Physical Chemistry and Functional Materials / 2019 / Volume: 2 Issue: 2

Isotopic Effect on The Quantum Dynamics of ND+H/ NT+H Reaction

Seda Hekim(FIRAT UNIVERSITY)0000-0003-1932-6978
Pages
—
Publication Date
2019-12-16
DOI
—
🏛️Bibliographic metadata and full text access for this article are provided via DergiPark.
DergiPark Record ↗
✨

AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

The role of intermolecular isotope effects on reaction kinetics was emphasized.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:The time-dependent wave packet method was employed to study the ND+H and NT+H reactions on the modified NH2 potential energy surface (PES) for excited state.
📊
Key Findings & Data:All the calculations are carried out using Centrifugal Sudden approximation method.
💡
Conclusion & Impact:The role of intermolecular isotope effects on reaction kinetics was emphasized.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Reaction kinetics · Centrifugal Sudden approximation · isotope effects

Abstract

The time-dependent wave packet method was employed to study the ND+H and NT+H reactions on the modified NH2 potential energy surface (PES) for excited state. All the calculations are carried out using Centrifugal Sudden approximation method. So, reaction kinetics were obtained for different initial rotation quantum numbers. The role of intermolecular isotope effects on reaction kinetics was emphasized.

🔖

Cite This Article

Hekim, S. (2019). Isotopic Effect on The Quantum Dynamics of ND+H/ NT+H Reaction. Journal of Physical Chemistry and Functional Materials, Volume: 2 Issue: 2. https://ajindex.com/articles/1511531

📄 Full Text PDF Viewer

📄

PDF görüntüleyici hazırlanıyor...

References (37)

  1. Dodd, J.A., et al., NH (X 3∑−, v= 1–3) formation and vibrational relaxation in electron‐irradiated Ar/N2/H2 mixtures. The Journal of chemical physics, 1991. 94(6): p. 4301-4310.
  2. Koshi, M., et al., Reactions of N (4 S) atoms with NO and H2. The Journal of chemical physics, 1990. 93(12): p. 8703-8708.
  3. Davidson, D. and R. Hanson, High temperature reaction rate coefficients derived from N‐atom ARAS measurements and excimer photolysis of NO. International Journal of Chemical Kinetics, 1990. 22(8): p. 843-861.
  4. Suzuki, T., et al., Reactions of N (2 2 D) and N (2 2 P) with H 2 and D 2. Journal of the Chemical Society, Faraday Transactions, 1993. 89(7): p. 995-999.
  5. Adam, L., et al., Experimental and theoretical investigation of the reaction NH (X Σ− 3)+ H (S 2)→ N (S 4)+ H 2 (X Σ g+ 1). The Journal of chemical physics, 2005. 122(11): p. 114301.
  6. Qu, Z.-W., et al., Experimental and theoretical investigations of the reactions NH (X Σ− 3)+ D (S 2)→ ND (X Σ− 3)+ H (S 2) and NH (X Σ− 3)+ D (S 2)→ N (S 4)+ HD (X Σ g+ 1). The Journal of chemical physics, 2005. 122(20): p. 204313.
  7. Gogtas, F. and N. Bulut, Quantum wave packet study of N (2D)+ H2 reactive scattering. International journal of quantum chemistry, 2006. 106(4): p. 833-838.
  8. Adam, L., et al., Exploring Renner-Teller induced quenching in the reaction H (S 2)+ NH (a Δ 1): A combined experimental and theoretical study. The Journal of chemical physics, 2007. 126(3): p. 034304.
  9. Chu, T.-S., K.-L. Han, and A.J. Varandas, A quantum wave packet dynamics study of the N (2D)+ H2 reaction. The Journal of Physical Chemistry A, 2006. 110(4): p. 1666-1671.
  10. Chu, T.S., et al., Accurate quantum wave packet study of the N (2D)+ D2 reaction. Chemical Physics Letters, 2007. 444(4-6): p. 351-354.
  11. Akpinar, S., et al., Quantum dynamics of NH (a Δ 1)+ H reactions on the NH 2 A ̃ A 2 1 surface. The Journal of chemical physics, 2008. 129(17): p. 174307. Chu, T.-S., A.J. Varandas, and K.-L. Han, Nonadiabatic effects in D++ H2 and H++ D2. Chemical Physics Letters, 2009. 471(4-6): p. 222-228.
  12. Defazio, P., et al., Renner-Teller Quantum Dynamics of NH (a1Δ)+ H Reactions on the NH2 Ã2A1 and X̃2B1 Coupled Surfaces. The Journal of Physical Chemistry A, 2010. 114(36): p. 9749-9754.
  13. Defazio, P., et al., Quantum dynamics of Renner–Teller and isotopic effects in NH (a 1 Δ)+ D (2 S) reactions. Physical Chemistry Chemical Physics, 2011. 13(18): p. 8470-8474.
  14. Surucu, S., G. Tasmanoglu, and S. Akpinar, A quantum wave packet study of the ND+ D reaction. Molecular Physics, 2012. 110(14): p. 1525-1533.
  15. Akpinar, S. and S.S. Hekim, The effect of the Coriolis coupling on H+ ND reaction: A time dependent wave packet study. Chemical Physics Letters, 2013. 578: p. 21-27.
  16. Karabulut, E., et al., The effect of initial rotation in the N (2D)+ H2→ NH (3Σ−)+ H reaction. Chemical Physics, 2014. 441: p. 53-58.
  17. Li, D., Y. Wang, and T. Wumaier, Quantum and quasi-classical dynamics of reaction H+ DN (v= 0, 1; j= 0)→ HD+ N and its isotopic variants. The European Physical Journal D, 2016. 70(8): p. 173.
  18. Li, Z., et al., Quantum and quasiclassical state-to-state dynamics of the NH+ H reaction: Competition between abstraction and exchange channels. The Journal of chemical physics, 2011. 134(13): p. 134303.
  19. Lin, S.Y., et al., Non-Born− Oppenheimer State-to-State Dynamics of the N (2D)+ H2→ NH (X̃3Σ−)+ H Reaction: Influence of the Renner− Teller Coupling. The Journal of Physical Chemistry A, 2010. 114(36): p. 9655-9661.
  20. Santoro, F., C. Petrongolo, and G.C. Schatz, Trajectory-Surface-Hopping Study of the Renner− Teller Effect in the N (2D)+ H2 Reaction. The Journal of Physical Chemistry A, 2002. 106(36): p. 8276-8284.
  21. Zhu, Z., et al., Vibrational and rotational excitation effects of the N (2D)+ D2 (X1Σg+)→ ND (X3Σ+)+ D (2S) reaction. Molecular Physics, 2018. 116(9): p. 1108-1117.
  22. Hekim, S. and S. Akpinar, Investigation of coriolis coupling effect on the ND+ D reaction. Chemical Physics Letters, 2018. 706: p. 87-92.
  23. Hekim, S. and S. Akpinar, Born oppenheimer and renner teller quantum dynamics of the ND+ D reaction. Chemical Physics Letters, 2019. 728: p. 208-214.
  24. Defazio, P., et al., Relaxation of NH (a 1Δ, v= 1) in Collisions with H (2S): An Experimental and Theoretical Study. The Journal of Physical Chemistry A, 2009. 113(52): p. 14458-14464.
  25. Poveda, L. and A. Varandas, Repulsive double many-body expansion potential energy surface for the reactions N (4 S)+ H 2⇌ NH (X 3 Σ−)+ H from accurate ab initio calculations. Physical Chemistry Chemical Physics, 2005. 7(15): p. 2867-2873.
  26. Han, B., et al., Quasi-classical trajectory and quantum mechanics study of the reaction H (2S)+ NH→ N (4S)+ H2. Chemical Physics Letters, 2010. 493(4-6): p. 225-228.
  27. Bañares, L., et al., Influence of rotation and isotope effects on the dynamics of the N (D 2)+ H 2 reactive system and of its deuterated variants. The Journal of chemical physics, 2005. 123(22): p. 224301.
  28. Tanis, E., Reactive scattering of an electronically-excited nitrogen atom with H2 and its isotopic variants: N (2D)+ H2/D2/T2. Computational and Theoretical Chemistry, 2016. 1081: p. 38-43.
  29. Gray, S.K. and G.G. Balint-Kurti, Quantum dynamics with real wave packets, including application to three-dimensional (J= 0) D+ H 2→ HD+ H reactive scattering. The Journal of chemical physics, 1998. 108(3): p. 950-962.
  30. Gogtas, F., et al., Real wave packet and flux analysis studies of the H+ F2→ HF+ F reaction. International Journal of Quantum Chemistry, 2012. 112(11): p. 2348-2354.
  31. Meijer, A.J., et al., Flux analysis for calculating reaction probabilities with real wave packets. Chemical physics letters, 1998. 293(3-4): p. 270-276.
  32. Kosloff, R., Time-dependent quantum-mechanical methods for molecular dynamics. The Journal of Physical Chemistry, 1988. 92(8): p. 2087-2100.
  33. Balakrishnan, N., C. Kalyanaraman, and N. Sathyamurthy, Time-dependent quantum mechanical approach to reactive scattering and related processes. Physics Reports, 1997. 280(2): p. 79-144.
  34. Tal‐Ezer, H. and R. Kosloff, An accurate and efficient scheme for propagating the time dependent Schrödinger equation. The Journal of chemical physics, 1984. 81(9): p. 3967-3971.
  35. Aslan, E., et al., Accurate Time-Dependent Wave Packet Study of the Li+ H2+ Reaction and Its Isotopic Variants. The Journal of Physical Chemistry A, 2011. 116(1): p. 132-138.
  36. Poirier, B., Analytical treatment of Coriolis coupling for three-body systems. Chemical physics, 2005. 308(3): p. 305-315.
  37. Defazio, P. and C. Petrongolo, Coriolis coupling effects on the initial-state-resolved dynamics of the N (D 2)+ H 2→ NH+ H reaction. The Journal of chemical physics, 2007. 127(20): p. 204311.