DataVXThe Journal of Physical Chemistry LettersPaper
journal article·2025-07-31

Revealing Transition State Signatures in Collisional Vibrational Quenching Aided by Conical Intersections

Hanzi Zhang, Qixin Chen, Feng An, Hua Guo, Daiqian Xie, Weigao Xu, Xixi Hu, Shanyu Han

The Journal of Physical Chemistry Letters· Volume 16· Issue 30
Publisher page
Source abstract

Abstract

We dissect the dynamics of vibrational quenching of HBr by collisions with atomic iodine, which are affected by conical intersections in the strongly interacting regions. Trajectory surface hopping calculations using a newly developed ab initio-based diabatic potential energy matrix reveal that the vibrational inelasticity stems largely from a "frustrated reaction" mechanism, in which the trajectories access the vicinity of a reactive transition state where intermodal coupling is strong. This is aided by nonadiabatic transitions near conical intersections. In addition, the vibration-rotation energy transfer leads to a forward scattering bias, following a hard collision glory scattering mechanism, facilitated by a delicate counterbalance between attractive and repulsive forces.
Source: openalex_inverted_index · Quality: baseline

Research context

OpenAlex topics: Advanced Chemical Physics Studies · Quantum, superfluid, helium dynamics · Atomic and Subatomic Physics Research

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

State Key Laboratory of Coordination Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, School of Chemistry and Chemical Engineering

Nanjing University

Hongzhiwei Technology (Shanghai) Company Ltd.

Research Center for Graph Computing, Zhejiang Lab

Department of Chemistry and Chemical Biology, Center for Computational Chemistry

University of New Mexico

Kuang Yaming Honors School, Institute for Brain Sciences

International Center for Isotope Effects Research, State Key Laboratory of Critical Earth Material Cycling and Mineral Deposits

Frontiers Science Center for Critical Earth Material Cycling, School of Earth Sciences and Engineering

Funding

Nanjing University · National Natural Science Foundation of China

References (47)

Show source-provided references
1. 10.1021/cr00106a00310.1021/cr00106a003 ↗
2. Robertson S. H. · 2019
3. 10.1016/j.fmre.2023.09.01010.1016/j.fmre.2023.09.010 ↗
4. 10.1126/science.126085610.1126/science.1260856 ↗
5. 10.1021/cr020655d10.1021/cr020655d ↗
6. 10.1021/cr400145a10.1021/cr400145a ↗
7. 10.1146/annurev.pc.34.100183.00301310.1146/annurev.pc.34.100183.003013 ↗
8. 10.1038/s41467-019-12691-810.1038/s41467-019-12691-8 ↗
9. 10.1063/1.167740610.1063/1.1677406 ↗
10. 10.1103/PhysRevLett.60.28210.1103/PhysRevLett.60.282 ↗
11. 10.1039/b316161g10.1039/b316161g ↗
12. 10.1016/S0009-2614(01)00041-010.1016/S0009-2614(01)00041-0 ↗
13. 10.1063/1.145106110.1063/1.1451061 ↗
14. 10.1063/1.182997610.1063/1.1829976 ↗
15. Levine R. D. · 200510.1017/CBO9780511614125 ↗
16. 10.1021/jp953735c10.1021/jp953735c ↗
17. 10.1146/annurev.pc.37.100186.00125510.1146/annurev.pc.37.100186.001255 ↗
18. 10.1080/0144235950935331510.1080/01442359509353315 ↗
19. 10.1039/D2CP05069B10.1039/D2CP05069B ↗
20. 10.1063/1.44295110.1063/1.442951 ↗
21. 10.1021/acs.jpclett.0c0127810.1021/acs.jpclett.0c01278 ↗
22. 10.1038/s41467-024-52530-z10.1038/s41467-024-52530-z ↗
23. 10.1039/b417886f10.1039/b417886f ↗
24. 10.1039/DC991910001710.1039/DC9919100017 ↗
25. 10.1063/1.45917010.1063/1.459170 ↗
26. 10.1038/s41557-022-00907-210.1038/s41557-022-00907-2 ↗
27. 10.1039/B314189F10.1039/B314189F ↗
28. 10.1016/S0009-2614(98)00372-810.1016/S0009-2614(98)00372-8 ↗
29. 10.1063/1.133020510.1063/1.1330205 ↗
30. 10.1063/1.45555610.1063/1.455556 ↗
31. 10.1063/1.45615310.1063/1.456153 ↗
32. 10.1063/1.162292410.1063/1.1622924 ↗
33. 10.1080/00268979717084210.1080/002689797170842 ↗
34. 10.1063/1.47137210.1063/1.471372 ↗
35. 10.1039/D1CP03008F10.1039/D1CP03008F ↗
36. 10.5281/zenodo.780740610.5281/zenodo.7807406 ↗
37. Gutzwiller M. C. · 1990 · 17310.1007/978-1-4612-0983-6_13 ↗
38. 10.1088/0031-8949/12/4/00410.1088/0031-8949/12/4/004 ↗
39. 10.1039/a901950b10.1039/a901950b ↗
40. 10.1063/1.138930410.1063/1.1389304 ↗
41. 10.1073/pnas.080794210510.1073/pnas.0807942105 ↗
42. 10.1021/acs.jpclett.2c0059310.1021/acs.jpclett.2c00593 ↗
43. 10.1021/ar50053a00110.1021/ar50053a001 ↗
44. 10.1126/science.236.4802.68010.1126/science.236.4802.680 ↗
45. 10.1039/C6SC01066K10.1039/C6SC01066K ↗
46. 10.1063/1.481000710.1063/1.4810007 ↗
47. 10.1021/ar500350f10.1021/ar500350f ↗