Quantum dynamics studies on the non-adiabatic effects of H + LiD reaction
Yuwen Bai, Zijiang Yang, Bayaer Buren, Ye Mao, Maodu Chen()
Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams (Ministry of Education), School of Physics, Dalian University of Technology, Dalian 116024, China
After the Big Bang, chemical reactions of hydrogen with LiH and its isotopic variants played an important role in the late stage of recombination. Moreover, these reactions have attracted the attention of experts in the field of molecular dynamics because of its simple structure. Electronically non-adiabatic effects play a key role in many chemical reactions, while the related studies in LiH2 reactive system and its isotopic variants are not enough, so the microscopic mechanism of this system has not been fully explored. In this work, the microscopic mechanism of H + LiD reaction are performed by comparing both the adiabatic and non-adiabatic results to study the non-adiabatic effects. The reactivity of R1 (H + LiD → Li + HD) channel is inhibited, while that of R2 (H + LiD → D + LiH) channel is enhanced when the non-adiabatic couplings are considered. For R1 channel, a direct stripping process dominates this channel and the main reaction mechanism is not influenced by the non-adiabatic effects. For R2 channel, at relatively low collision energy, the dominance changes from a rebound process to the complex-forming mechanism when the non-adiabatic effects are considered, whereas the rebound collision approach still dominates the reaction at relatively high collision energy in both calculations. The presented results provide a basis for further detailed study on this importantly astrophysical reaction system.
Bodo E., A. Gianturco F., Martinazzo R.. The gas-phase lithium chemistry in the early universe: Elementary processes, interaction forces and quantum dynamics. Phys. Rep., 2003, 384(3): 85 https://doi.org/10.1016/S0370-1573(03)00243-6
2
Lepp S., Stancil P., Dalgarno A.. Atomic and molecular processes in the early universe. J. Phys. At. Mol. Opt. Phys., 2002, 35(10): 201 https://doi.org/10.1088/0953-4075/35/10/201
3
Zhang Y., Wang N., Li Q., Ou L., Tian J., Liu M., Zhao K., Wu X., Li Z.. Progress of quantum molecular dynamics model and its applications in heavy ion collisions. Front. Phys., 2020, 15(5): 54301 https://doi.org/10.1007/s11467-020-0961-9
4
He Q., D. Reid M., Opanchuk B., Polkinghorne R., E. Rosales-Zárate L., D. Drummond P.. Quantum dynamics in ultracold atomic physics. Front. Phys., 2012, 7(1): 16 https://doi.org/10.1007/s11467-011-0232-x
5
Zheng H., Gu Q.. Dynamics of Bose−Einstein condensates in a one-dimensional optical lattice with double-well potential. Front. Phys., 2013, 8(4): 375 https://doi.org/10.1007/s11467-013-0321-0
J. Clarke N., Sironi M., Raimondi M., Kumar S., A. Gianturco F., Buonomo E., L. Cooper D.. Classical and quantum dynamics on the collinear potential energy surface for the reaction of Li with H2. Chem. Phys., 1998, 233(1): 9 https://doi.org/10.1016/S0301-0104(98)00131-1
9
Padmanaban R., Mahapatra S.. Time-dependent wave packet dynamics of the H + HLi reactive scattering. J. Chem. Phys., 2002, 117(14): 6469 https://doi.org/10.1063/1.1504702
10
Roy T., Mahapatra S.. Quantum dynamics of H + LiH reaction and its isotopic variants. J. Chem. Phys., 2012, 136(17): 174313 https://doi.org/10.1063/1.4707144
11
W. Huran A., González-Sánchez L., Gomez-Carrasco S., Aldegunde J.. A quantum mechanical study of the k−j and k′−j′ vector correlations for the H + LiH → Li + H2 reaction. J. Phys. Chem. A, 2017, 121(8): 1535 https://doi.org/10.1021/acs.jpca.6b10094
G. Diniz L., Alijah A., R. Mohallem J.. Benchmark linelists and radiative cooling functions for LiH isotopologues. Astrophys. J. Suppl. Ser., 2018, 235(2): 35 https://doi.org/10.3847/1538-4365/aab431
14
Song J., Zhu Z.. Dynamics studies of the Li(2S) + H2(X1Σg+) → LiH(X1Σ+) + H(2S) reaction by time-dependent wave packet and quasi-classical trajectory methods. Comput. Theor. Chem., 2020, 1173: 112703 https://doi.org/10.1016/j.comptc.2020.112703
15
He D., Yuan J., Chen M.. Influence of rovibrational excitation on the non-diabatic state-to-state dynamics for the Li(2p) + H2 → LiH + H reaction. Sci. Rep., 2017, 7(1): 3084 https://doi.org/10.1038/s41598-017-03274-y
16
Chen J., Lin K.. Influence of vibrational excitation on the reaction Li(22PJ) + H2(ν = 1) → LiH(X1Σ+) + H. J. Chem. Phys., 2003, 119(17): 8785 https://doi.org/10.1063/1.1620997
17
S. Lee H., S. Lee Y., Jeung G.. Potential energy surfaces for LiH2 and photochemical reactions Li* + H2 ↔ LiH + H. J. Phys. Chem. A, 1999, 103(50): 11080 https://doi.org/10.1021/jp9921295
18
He X., Wu H., Zhang P., Zhang Y.. Quantum state-to-state dynamics of the H + LiH → H2 + Li reaction. J. Phys. Chem. A, 2015, 119(33): 8912 https://doi.org/10.1021/acs.jpca.5b05178
19
Padmanaban R., Mahapatra S.. Resonances in three-dimensional H + HLi scattering: A time-dependent wave packet dynamical study. J. Chem. Phys., 2004, 120(4): 1746 https://doi.org/10.1063/1.1634559
20
Gómez-Carrasco S., González-Sánchez L., Bulut N., Roncero O., Bañares L., F. Castillo J.. State-to-state quantum wave packet dynamics of the LiH + H reaction on two ab initio potential energy surfaces. Astrophys. J., 2014, 784(1): 55 https://doi.org/10.1088/0004-637X/784/1/55
21
He D., Li W., Wang M.. A study on the non-adiabatic dynamics of the Li(2p) + H2 → Li(2s) + H2 quenching reaction calculated by time-dependent wavepacket method. Chem. Phys. Lett., 2021, 780: 138910 https://doi.org/10.1016/j.cplett.2021.138910
22
Fu L., Wang D., Huang X.. Accurate potential energy surfaces for the first two lowest electronic states of the Li(2p) + H2 reaction. RSC Adv., 2018, 8(28): 15595 https://doi.org/10.1039/C8RA02504E
23
Born M.Heisenberg W., Zur quantentheorie der molekeln, in: Original Scientific Papers Wissenschaftliche Originalarbeiten, Springer, 1985, pp 216–246
24
V. Makhov D., J. Glover W., J. Martinez T., V. Shalashilin D.. Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics. J. Chem. Phys., 2014, 141(5): 054110 https://doi.org/10.1063/1.4891530
25
F. Curchod B., J. Penfold T., Rothlisberger U., Tavernelli I.. Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory. Cent. Eur. J. Phys., 2013, 11: 1059 https://doi.org/10.2478/s11534-013-0321-2
26
Betz V., D. Goddard B.. Nonadiabatic transitions through tilted avoided crossings. SIAM J. Sci. Comput., 2011, 33(5): 2247 https://doi.org/10.1137/100802347
27
Guan Y., Xie C., R. Yarkony D., Guo H.. High-fidelity first principles nonadiabaticity: Diabatization, analytic representation of global diabatic potential energy matrices, and quantum dynamics. Phys. Chem. Chem. Phys., 2021, 23(44): 24962 https://doi.org/10.1039/D1CP03008F
28
Bernardi F., Olivucci M., A. Robb M.. Potential energy surface crossings in organic photochemistry. Chem. Soc. Rev., 1996, 25(5): 321 https://doi.org/10.1039/cs9962500321
29
Xie C., L. Malbon C., Guo H., R. Yarkony D.. Up to a sign. The insidious effects of energetically inaccessible conical intersections on unimolecular reactions. Acc. Chem. Res., 2019, 52(2): 501 https://doi.org/10.1021/acs.accounts.8b00571
Xie C., R. Yarkony D., Guo H.. Nonadiabatic tunneling via conical intersections and the role of the geometric phase. Phys. Rev. A, 2017, 95(2): 022104 https://doi.org/10.1103/PhysRevA.95.022104
32
Mai S., Marquetand P., González L.. A general method to describe intersystem crossing dynamics in trajectory surface hopping. Int. J. Quantum Chem., 2015, 115(18): 1215 https://doi.org/10.1002/qua.24891
33
K. Kendrick B., Hazra J., Balakrishnan N.. Geometric phase effects in the ultracold H + H2 reaction. J. Chem. Phys., 2016, 145(16): 164303 https://doi.org/10.1063/1.4966037
34
J. C. Varandas A., G. Yu H.. Geometric phase effects on transition-state resonances and bound vibrational states of H3 via a time-dependent wavepacket method. J. Chem. Soc. Faraday Trans., 1997, 93(5): 819 https://doi.org/10.1039/a605777b
35
Koizumi H., Sugano S.. The geometric phase in two electronic level systems. J. Chem. Phys., 1994, 101(6): 4903 https://doi.org/10.1063/1.467412
36
C. Juanes-Marcos J., C. Althorpe S., Wrede E.. Effect of the geometric phase on the dynamics of the hydrogen-exchange reaction. J. Chem. Phys., 2007, 126(4): 044317 https://doi.org/10.1063/1.2430708
37
Huang J., H. Zhang D.. An efficient way to incorporate the geometric phase in the time-dependent wave packet calculations in a diabatic representation. J. Chem. Phys., 2020, 153(14): 141102 https://doi.org/10.1063/5.0028035
38
F. E. Croft J., Hazra J., Balakrishnan N., K. Kendrick B.. Symmetry and the geometric phase in ultracold hydrogen exchange reactions. J. Chem. Phys., 2017, 147(7): 074302 https://doi.org/10.1063/1.4998226
39
Yuan D., Guan Y., Chen W., Zhao H., Yu S., Luo C., Tan Y., Xie T., Wang X., Sun Z., H. Zhang D., Yang X.. Observation of the geometric phase effect in the H + HD → H2 + D reaction. Science, 2018, 362(6420): 1289 https://doi.org/10.1126/science.aav1356
40
Xie Y., Zhao H., Wang Y., Huang Y., Wang T., Xu X., Xiao C., Sun Z., H. Zhang D., Yang X.. Quantum interference in H + HD → H2 + D between direct abstraction and roaming insertion pathways. Science, 2020, 368(6492): 767 https://doi.org/10.1126/science.abb1564
41
Wang Y., R. Yarkony D.. Conical intersection seams in spin–orbit coupled systems with an even number of electrons: A numerical study based on neural network fit surfaces. J. Chem. Phys., 2021, 155(17): 174115 https://doi.org/10.1063/5.0067660
Chen W., Wang R., Yuan D., Zhao H., Luo C., Tan Y., Li S., H. Zhang D., Wang X., Sun Z., Yang X.. Quantum interference between spin-orbit split partial waves in the F + HD → HF + D reaction. Science, 2021, 371(6532): 936 https://doi.org/10.1126/science.abf4205
44
Li J., Sajjan M., S. Kale S., Kais S.. Statistical correlation between quantum entanglement and spin–orbit coupling in crossed beam molecular dynamics. Adv. Quantum Technol., 2021, 4: 2100098 https://doi.org/10.1002/qute.202100098
45
Zimmermann T., Vaníček J.. Evaluation of the importance of spin−orbit couplings in the nonadiabatic quantum dynamics with quantum fidelity and with its efficient “on-the-fly” ab initio semiclassical approximation. J. Chem. Phys., 2012, 137: 22A516 https://doi.org/10.1063/1.4738878
46
Yang Z., Yuan J., Wang S., Chen M.. Global diabatic potential energy surfaces for the BeH2+ system and dynamics studies on the Be+(2P) + H2(X1Σg+) → BeH+(X1Σ+) + H(2S) reaction. RSC Advances, 2018, 8(40): 22823 https://doi.org/10.1039/C8RA04305A
47
Yang Z., Mao Y., Chen M.. Quantum dynamics studies of the significant intramolecular isotope effects on the nonadiabatic Be+(2P) + HD → BeH+/BeD++ D/H reaction. J. Phys. Chem. A, 2021, 125(1): 235 https://doi.org/10.1021/acs.jpca.0c09593
48
Mao Y., Yuan J., Yang Z., Chen M.. Quantum dynamics studies of isotope effects in the Mg+(3p) + HD → MgH+/MgD+ + D/H insertion reaction. Sci. Rep., 2020, 10(1): 3410 https://doi.org/10.1038/s41598-020-60033-2
49
Buren B., Mao Y., Yang Z., Chen M.. Non-adiabatic couplings induced complex-forming mechanism in H + MgH+ → Mg+ + H2 reaction. Chin. J. Chem. Phys., 2022, 35(2): 345 https://doi.org/10.1063/1674-0068/cjcp2111237
50
He D., Yuan J., Li H., Chen M.. Global diabatic potential energy surfaces and quantum dynamical studies for the Li(2p) + H2(X1Σg+) → LiH(X1Σ+) + H reaction. Sci. Rep., 2016, 6: 25083 https://doi.org/10.1038/srep25083
51
D. Coutinho N., O. Sanches-Neto F., H. Carvalho-Silva V., C. B. Oliveira H., A. Ribeiro L., Aquilanti V.. Kinetics of the OH + HCl → H2O + Cl reaction: Rate determining roles of stereodynamics and roaming and of quantum tunneling. J. Comput. Chem., 2018, 39(30): 2508 https://doi.org/10.1002/jcc.25597
52
D. Coutinho N., H. Silva V., C. de Oliveira H., J. Camargo A., C. Mundim K., Aquilanti V.. Stereodynamical origin of anti-arrhenius kinetics: negative activation energy and roaming for a four-atom reaction. J. Phys. Chem. Lett., 2015, 6(9): 1553 https://doi.org/10.1021/acs.jpclett.5b00384
53
Tsai P., Che D., Nakamura M., Lin K., Kasai T.. Orientation dependence for Br formation in the reaction of oriented OH radical with HBr molecule. Phys. Chem. Chem. Phys., 2011, 13(4): 1419 https://doi.org/10.1039/C0CP01089H
54
Zhao B., Han S., L. Malbon C., Manthe U., Yarkony D., Guo H.. Full-dimensional quantum stereodynamics of the nonadiabatic quenching of OH(A2Σ+) by H2. Nat. Chem., 2021, 13(9): 909 https://doi.org/10.1038/s41557-021-00730-1
55
Buren B., Chen M.. Stereodynamics-controlled product branching in the nonadiabatic H + NaD → Na(3s, 3p) + HD reaction at low temperatures. J. Phys. Chem. A, 2022, 126(16): 2453 https://doi.org/10.1021/acs.jpca.2c00114
56
Sun Z., Y. Lee S., Guo H., H. Zhang D.. Comparison of second-order split operator and Chebyshev propagator in wave packet based state-to-state reactive scattering calculations. J. Chem. Phys., 2009, 130(17): 174102 https://doi.org/10.1063/1.3126363
57
Yao C., Zhang P., Duan Z., Zhao G.. Influence of collision energy on the dynamics of the reaction H(2S) + NH(X3Σ−) → N(4S) + H2(X1Σg+) by the state-to-state quantum mechanical study. Theor. Chem. Acc., 2014, 133(6): 1489 https://doi.org/10.1007/s00214-014-1489-2
58
Song H., Y. Lee S., Sun Z., Lu Y.. Time-dependent wave packet state-to-state dynamics of H/D + HCl/DCl reactions. J. Chem. Phys., 2013, 138(5): 054305 https://doi.org/10.1063/1.4790116