Special Issue:
SPECIAL TOPIC — States and new effects in nonequilibrium
|
SPECIAL TOPIC—States and new effects in nonequilibrium |
Prev
Next
|
|
|
Core-level spectroscopy of the photodissociation process of BrCN molecule |
Kun Zhou(周坤)1,2 and Han Wang(王涵)1,2,† |
1 School of Physical Science and Technology, ShanghaiTech University, Shanghai 201210, China; 2 Center for Transformative Science, ShanghaiTech University, Shanghai 201210, China |
|
|
Abstract Fewest-switches surfacing hopping (FSSH) simulations have been performed with the high-level multi-reference electronic structure method to explore the coupled electronic and nuclear dynamics upon photoexcitation of cyanogen bromide (BrCN). The potential energy surfaces (PES) of BrCN are charted as functions of the Jacobi coordinates (R, θ). An in-depth examination of the FSSH trajectories reveals the temporal dynamics of the molecule and the population changes of the lowest twelve states during BrCN's photodissociation process, which presents a rich tapestry of dynamical information. Furthermore, the carbon K-edge x-ray absorption spectroscopy (XAS) is calculated with multi-reference inner-shell spectral simulations. The rotation of the CN fragment and the elongation of the C—Br bond are found to be the reason for the peak shifting in the XAS. Our findings offer a nuanced interpretation for inner-shell probe investigations of BrCN, setting the stage for a deeper understanding of the photodissociation process of cyanogen halides molecules.
|
Received: 23 August 2023
Revised: 09 November 2023
Accepted manuscript online: 16 November 2023
|
PACS:
|
87.15.ht
|
(Ultrafast dynamics; charge transfer)
|
|
78.70.Dm
|
(X-ray absorption spectra)
|
|
31.50.Df
|
(Potential energy surfaces for excited electronic states)
|
|
33.20.-t
|
(Molecular spectra)
|
|
Fund: g H. W. and K. Z. were supported by the start-up funding of ShanghaiTech University in China. This work was also supported by a user project at the Molecular Foundry (LBNL) and its computing resources administered by the HighPerformance Computing Services Group at LBNL. Work at the Molecular Foundry was supported by the Office of Science and Office of Basic Energy Sciences of the U.S. Department of Energy (Grant No. DE-AC02-05CH11231). This research used resources of the National Energy Research Scientific Computing Center (NERSC), a U. S. Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory (Grant No. DE-AC02-05CH11231). This work was also supported by the High-Performance Computing (HPC) Platform of ShanghaiTech University. We would like to thank Jingxiang Zou for the discussion of NTO analysis. |
Corresponding Authors:
Han Wang
E-mail: wanghan3@shanghaitech.edu.cn
|
Cite this article:
Kun Zhou(周坤) and Han Wang(王涵) Core-level spectroscopy of the photodissociation process of BrCN molecule 2024 Chin. Phys. B 33 018702
|
[1] Roberts J M and Liu Y 2019 Atmos. Chem. Phys. 19 4419 [2] Pozzer A C, Góez P A and Weiss J 2022 Sci. Total Environ. 838 156155 [3] Hossaini R, Chipperfield M P, Montzka S A, Rap A, Dhomse S and Feng W 2015 Nat. Geosci. 8 186 [4] Yin T, Ma L, Gao H and Cheng M 2022 Chin. J. Chem. Phys. 35 86 [5] Snow T P and McCall B J 2006 Annu. Rev. Astron. Astrophys. 44 367 [6] Fisher W H, Eng R, Carrington T, Dugan C H, Filseth S V and Sadowski C M 1984 Chem. Phys. 89 457 [7] Holdy K E, Klotz L C and Wilson K R 2003 J. Chem. Phys. 52 4588 [8] Morzan U N, Videla P E, Soley M B, Nibbering E T J and Batista V S 2020 Angew. Chem. Int. Ed. 59 20044 [9] Dantus M, Rosker M J and Zewail A H 1988 J. Chem. Phys. 89 6128 [10] Felps W S, Rupnik K and McGlynn S P 1991 J. Phys. Chem. 95 639 [11] Rivera C A, Winter N, Harper R V, Benjamin I and Bradforth S E 2011 Phys. Chem. Chem. Phys. 13 8269 [12] Helbing J, Chergui M, Fernandez-Alberti S, Echave J, Halberstadt N and Beswick J A 2000 Phys. Chem. Chem. Phys. 2 4131 [13] Zhong D and Zewail A H 1998 J. Phys. Chem. A 102 4031 [14] Dzegilenko F N, Bowman J M and Amatatsu Y 1997 Chem. Phys. Lett. 264 24 [15] Batista V S and Brumer P 2001 J. Phys. Chem. A 105 2591 [16] Qian J, Tannor D J, Amatatsu Y and Morokuma K 1994 J. Chem. Phys. 101 9597 [17] Coronado E A, Batista V S and Miller W H 2000 J. Chem. Phys. 112 5566 [18] Wang Y and Qian C X W 1994 J. Chem. Phys. 100 2707 [19] Amatatsu Y, Yabushita S and Morokuma K 1994 J. Chem. Phys. 100 4894 [20] Fernandez A S, Echave J, Engel V, Halberstadt N and Beswick J A 2000 J. Chem. Phys. 113 1027 [21] Halpern J B and Jackson W M 1982 J. Phys. Chem. 86 3528 [22] Ashfold M N R and Simons J P 1977 Chem. Phys. Lett. 47 65 [23] Franks K J, Li H and Kong W 1999 J. Chem. Phys. 111 1884 [24] Black J F, Waldeck J R and Zare R N 1990 J. Chem. Phys. 92 3519 [25] Scherer N F, Knee J L, Smith D D and Zewail A H 1985 J. Phys. Chem. 89 5141 [26] Gao X F, An F, Li H, Xie J C, Wang X D, Meng X, Wu B, Xie D Q and Tian S X 2020 J. Phys. Chem. Lett. 11 9110 [27] Franks K J, Li H, Kuy S and Kong W 1999 Chem. Phys. Lett. 302 151 [28] Shokoohi F, Hay S and Wittig C 1984 Chem. Phys. Lett. 110 1 [29] Nadler I, Reisler H and Wittig C 1984 Chem. Phys. Lett. 103 451 [30] Gao X, Li H, Meng X and Tian S 2019 Chinese J. Chem. Phys. 32 89 [31] Costen M L, North S W and Hall G E 1999 J. Chem. Phys. 111 6735 [32] Lemke H T, Bressler C, Chen L X, Fritz D M, Gaffney K J, Galler A, Gawelda W, Haldrup K, Hartsock R W, Ihee H, Kim J, Kim K H, Lee J H, Nielsen M M, Stickrath A B, Zhang W, Zhu D and Cammarata M 2013 J. Phys. Chem. A 117 735 [33] Attar A R, Bhattacherjee A, Pemmaraju C D, Schnorr K, Closser K D, Prendergast D and Leone S R 2017 Science 356 54 [34] Kobayashi Y, Chang K F, Zeng T, Neumark D M and Leone S R 2019 Science 365 79 [35] Yabushita S and Morokuma K 1990 Chem. Phys. Lett. 175 518 [36] Bhattacharyya I, Bera N C and Das A K 2007 Int. J. Quantum Chem. 107 680 [37] Bai Y Y, Segal G A and Reisler H 1991 J. Chem. Phys. 94 331 [38] Nath B and Mondal C K 2014 Comput. Theor. Chem. 1048 54 [39] Malmqvist P A, Roos B O and Schimmelpfennig B 2002 Chem. Phys. Lett. 357 230 [40] Tully J C 1990 J. Chem. Phys. 93 1061 [41] Richter M, Marquetand P, González-Vázquez J, Sola I and González L 2011 J. Chem. Theory Comput. 7 1253 [42] Mai S, Marquetand P and González L 2018 Wiley Interdiscip. Rev. Comput. Mol. Sci. 8 e1370 [43] Fdez G I, Vacher M, Alavi A, et al. 2019 J. Chem. Theory Comput. 15 5925 [44] Wang H, Odelius M and Prendergast D 2019 J. Chem. Phys. 151 124106 [45] Huang C, Li W, Silva R and Suits A G 2006 Chem. Phys. Lett. 426 242 |
No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|