Volume 35 Issue 1
Feb.  2022
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Jia Luo, Jianwei Cao, Hao Liu, Wensheng Bian. Accurate Quantum Dynamics of the Simplest Isomerization System Involving Double-H Transfer[J]. Chinese Journal of Chemical Physics , 2022, 35(1): 185-192. doi: 10.1063/1674-0068/cjcp2112268
Citation: Jia Luo, Jianwei Cao, Hao Liu, Wensheng Bian. Accurate Quantum Dynamics of the Simplest Isomerization System Involving Double-H Transfer[J]. Chinese Journal of Chemical Physics , 2022, 35(1): 185-192. doi: 10.1063/1674-0068/cjcp2112268

Accurate Quantum Dynamics of the Simplest Isomerization System Involving Double-H Transfer

doi: 10.1063/1674-0068/cjcp2112268
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  • Corresponding author: Wensheng Bian, E-mail: bian@iccas.ac.cn
  • Received Date: 2021-12-04
  • Accepted Date: 2021-12-25
  • Publish Date: 2022-02-27
  • We perform accurate quantum dynamics calculations on the isomerization of vinylidene-acetylene. Large-scale parallel computations are accomplished by an efficient theoretical scheme developed by our group, in which the basis functions are customized for the double-H transfer process. The $ A_1' $ and $ B_2'' $ vinylidene and delocalization states are obtained. The peaks recently observed in the cryo-SEVI spectra are analyzed, and very good agreement for the energy levels is achieved between theory and experiment. The discrepancies of energy levels between our calculations and recent experimental cryo-SEVI spectra are of similar magnitudes to the experimental error bars, or $ \le $30 cm$ ^{-1} $ excluding those involving the excitation of the CCH$ _2 $ scissor mode. A kind of special state, called the isomerization state, is revealed and reported, which is characterized by large probability densities in both vinylidene and acetylene regions. In addition, several states dominated by vinylidene character are reported for the first time. The present work would contribute to the understanding of the double-H transfer.

     

  • Part of Special Issue "In Memory of Prof. Nanquan Lou on the occasion of his 100th anniversary".
    These authors contributed equally to this work.
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  • [1]
    J. A. DeVine, M. L. Weichman, B. Laws, J. Chang, M. C. Babin, G. Balerdi, C. Xie, C. L. Malbon, W. C. Lineberger, D. R. Yarkony, R. W. Field, S. T. Gibson, J. Ma, H. Guo, and D. M. Neumark, Science 358, 336 (2017). doi: 10.1126/science.aao1905
    [2]
    J. A. DeVine, M. L. Weichman, C. Xie, M. C. Babin, M. A. Johnson, J. Ma, H. Guo, and D. M. Neumark, J. Phys. Chem. Lett. 9, 1058 (2018). doi: 10.1021/acs.jpclett.8b00144
    [3]
    S. Zou and J. M. Bowman, J. Chem. Phys. 117, 5507 (2002). doi: 10.1063/1.1507118
    [4]
    Y. Ren and W. Bian, J. Phys. Chem. Lett. 6, 1824 (2015). doi: 10.1021/acs.jpclett.5b00672
    [5]
    R. Schork and H. Köppel, J. Chem. Phys. 115, 7907 (2001). doi: 10.1063/1.1405120
    [6]
    M. Bittner and H. Köppel, Phys. Chem. Chem. Phys. 5, 4604 (2003). doi: 10.1039/B306251A
    [7]
    K. M. Ervin, J. Ho, and W. C. Lineberger, J. Chem. Phys. 91, 5974 (1989). doi: 10.1063/1.457415
    [8]
    J. Levin, H. Feldman, A. Baer, D. Ben-Hamu, O. Heber, D. Zajfman, and Z. Vager, Phys. Rev. Lett. 81, 3347 (1998). doi: 10.1103/PhysRevLett.81.3347
    [9]
    H. K. Srivastava, A. Conjusteau, H. Mabuchi, A. Callegari, K. K. Lehmann, G. Scoles, M. L. Silva, and R. W. Field, J. Chem. Phys. 113, 7376 (2000). doi: 10.1063/1.1310605
    [10]
    S. Zou, J. M. Bowman, and A. Brown, J. Chem. Phys. 118, 10012 (2003). doi: 10.1063/1.1571520
    [11]
    I. N. Kozin, M. M. Law, J. Tennyson, and J. M. Hutson, J. Chem. Phys. 122, 064309 (2005). doi: 10.1063/1.1850471
    [12]
    J. C. Tremblay and T. Carrington, J. Chem. Phys. 125, 094311 (2006). doi: 10.1063/1.2234480
    [13]
    B. Li and W. Bian, J. Chem. Phys. 129, 024111 (2008). doi: 10.1063/1.2953706
    [14]
    H. Han, A. Li, and H. Guo, J. Chem. Phys. 141, 244312 (2014). doi: 10.1063/1.4904859
    [15]
    J. Chang, L. Guo, R. Wang, J. Mou, H. Ren, J. Ma, and H. Guo, J. Phys. Chem. A 123, 4232 (2019). doi: 10.1021/acs.jpca.9b02662
    [16]
    W. Bian and B. Poirier, J. Theory Comput. Chem. 2, 583 (2003). doi: 10.1142/S0219633603000768
    [17]
    W. Bian and B. Poirier, J. Chem. Phys. 121, 4467 (2004). doi: 10.1063/1.1779577
    [18]
    S. W. Huang and T. Carrington, J. Chem. Phys. 112, 8765 (2000). doi: 10.1063/1.481492
    [19]
    B. Poirier and T. Carrington, J. Chem. Phys. 114, 9254 (2001). doi: 10.1063/1.1367396
    [20]
    B. Poirier and T. Carrington, J. Chem. Phys. 116, 1215 (2002). doi: 10.1063/1.1428752
    [21]
    B. Li, Y. Ren, and W. Bian, ChemPhysChem 12, 2419 (2011). doi: 10.1002/cphc.201100144
    [22]
    Y. Ren, B. Li, and W. Bian, Phys. Chem. Chem. Phys. 13, 2052 (2011). doi: 10.1039/C0CP01186J
    [23]
    Z. Zhang, B. Li, Z. Shen, Y. Ren, and W. Bian, Chem. Phys. 400, 1 (2012). doi: 10.1016/j.chemphys.2012.01.010
    [24]
    Y. Wu, J. Cao, H. Ma, C. Zhang, W. Bian, D. Nunez-Reyes, and K. M. Hickson, Sci. Adv. 5, eaaw0446 (2019). doi: 10.1126/sciadv.aaw0446
    [25]
    Z. Shen, H. Ma, C. Zhang, M. Fu, Y. Wu, W. Bian, and J. Cao, Nat. Commun. 8, 14094 (2017). doi: 10.1038/ncomms14094
    [26]
    J. Cao, F. Li, W. Xia, and W. Bian, Chin. J. Chem. Phys. 32, 157 (2019). doi: 10.1063/1674-0068/cjcp1901007
    [27]
    D. Skouteris, D. Manolopoulous, W. Bian, H. J. Werner, L. Lai, and K. Liu, Science 286, 1713 (1999). doi: 10.1126/science.286.5445.1713
    [28]
    D. Yuan, Y. Guan, W. Chen, H. Zhao, S. Yu, C. Luo, Y. Tan, T. Xie, X. Wang, Z. Sun, D. H. Zhang, and X. Yang, Science 362, 1289 (2018). doi: 10.1126/science.aav1356
    [29]
    D. Yuan, S. Yu, W. Chen, J. Sang, C. Luo, T. Wang, X. Xu, P. Casavecchia, X. Wang, Z. Sun, D. H. Zhang, and X. Yang, Nat. Chem. 10, 653 (2018). doi: 10.1038/s41557-018-0032-9
    [30]
    J. C. Juanes-Marcos, S. C. Althorpe, and E. Wrede, Science 309, 1227 (2005). doi: 10.1126/science.1114890
    [31]
    L. Yu and W. Bian, J. Chem. Phys. 137, 014313 (2012). doi: 10.1063/1.4731635
    [32]
    L. Yu and W. Bian, J. Comput. Chem. 32, 1577 (2011). doi: 10.1002/jcc.21737
    [33]
    Z. Shen, J. Cao, and W. Bian, J. Chem. Phys. 142, 164309 (2015). doi: 10.1063/1.4919406
    [34]
    M. Fu, H. Ma, J. Cao, and W. Bian, J. Chem. Phys. 144, 184302 (2016). doi: 10.1063/1.4948631
    [35]
    W. Bian and J. Cao, Chem. J. Chin. Univ. 42, 2123 (2021).
    [36]
    F. Wu, Y. Ren, and W. Bian, J. Chem. Phys. 145, 074309 (2016). doi: 10.1063/1.4960789
    [37]
    H. Liu, J. Cao, and W. Bian, Front. Chem. 7, 676 (2019). doi: 10.3389/fchem.2019.00676
    [38]
    H. Liu, J. Cao, and W. Bian, J. Phys. Chem. A 124, 6536 (2020). doi: 10.1021/acs.jpca.0c05471
    [39]
    J. Luo, J. Cao, H. Liu, and W. Bian, J. Chem. Phys. 153, 054309 (2020). doi: 10.1063/5.0015470
    [40]
    J. C. Light and T. Carrington, Adv. Chem. Phys. 114, 263 (2000).
    [41]
    M. J. Bramley and T. Carrington, J. Chem. Phys. 99, 8519 (1993). doi: 10.1063/1.465576
    [42]
    Y. Ren, B. Li, and W. Bian, AIP Conf. Proc. 1504, 921 (2012).
    [43]
    R. E. Wyatt, Phys. Rev. E 51, 3643 (1995). doi: 10.1103/PhysRevE.51.3643
    [44]
    W. Bian and H. J. Werner, J. Chem. Phys. 112, 220 (2000). doi: 10.1063/1.480574
    [45]
    C. Zhang, M. Fu, Z. Shen, H. Ma, and W. Bian, J. Chem. Phys. 140, 234301 (2014). doi: 10.1063/1.4881896
    [46]
    J. Cao, Z. Zhang, C. Zhang, K. Liu, M. Wang, and W. Bian, Proc. Natl. Acad. Sci. USA 106, 13180 (2009). doi: 10.1073/pnas.0903934106
    [47]
    G. Czakó and J. M. Bowman, Science 334, 343 (2011). doi: 10.1126/science.1208514
    [48]
    Z. Zhang, H. Ma, and W. Bian, J. Chem. Phys. 135, 154303 (2011). doi: 10.1063/1.3651081
    [49]
    J. Cao, Y. Wu, and W. Bian, Chin. J. Chem. Phys. 34, 833 (2021). doi: 10.1063/1674-0068/cjcp2110197
    [50]
    S. Zou and J. M. Bowman, Chem. Phys. Lett. 368, 421 (2003). doi: 10.1016/S0009-2614(02)01911-5
    [51]
    T. C. Germann and W. H. Miller, J. Chem. Phys. 109, 94 (1998). doi: 10.1063/1.476544
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