|
|
Mutual neutralization in low-energy collisions of Na+ + H- ions |
Kun Wang(王堃)1, Chuan Dong(董川)1, Yizhi Qu(屈一至)2,†, Yong Wu(吴勇)3, Xiaohe Lin(林晓贺)4,‡, and Robert J. Buenker5 |
1. Institute of Environmental Science, Shanxi University, Taiyuan 030006, China; 2. College of Material Sciences and Optoelectronic Technology, University of Chinese Academy of Sciences, Beijing 100049, China; 3. National Key Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China; 4. Faculty of Foundation, Space Engineering University, Beijing 101416, China; 5. Fachbereich C-Mathematik und Naturwissenschaften, Bergische Universitat Wuppertal, D-42097 Wuppertal, Germany |
|
|
Abstract The low-energy mutual neutralization (MN) reactions Na+ + H- →Na(nl) + H have been studied by employing the full quantum-mechanical molecular-orbital close-coupling (QMOCC) method over a wide energy range of 10-3-103 eV/u. Total and state-selective cross sections have been investigated and compared with the available theoretical and experimental data, and the state-selective rate coefficients for the temperature range of 100-10000 K have been obtained. In the present work, all the necessary highly excited states are included, and the influences of rotational couplings and 10 active electrons are considered. It is found that in the energy below 10 eV/u, the Na(4s) state is the most dominant exit state with a contribution of approximately 78% to the branch fraction, which is in best agreement with the experimental data. For energies above 10 eV/u, the MN total cross section is larger than those obtained in other theoretical calculations and shows a slow decreasing trend because the main exit states change, when the energy is above 100 eV/u, the dominant exit state becomes the Na(3p) state, while the Na(4s) state becomes the third most important exit state. The datasets presented in this paper, including the potential energy curve, the radial and rotational couplings, the total and state-selective cross sections, are openly available at https://doi.org/10.57760/sciencedb.j00113.00112.
|
Received: 21 April 2023
Revised: 15 May 2023
Accepted manuscript online: 17 May 2023
|
PACS:
|
31.15.A-
|
(Ab initio calculations)
|
|
34.70.+e
|
(Charge transfer)
|
|
34.20.-b
|
(Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions)
|
|
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos.12204288, 11934004,and 12203106). |
Corresponding Authors:
Yizhi Qu, Xiaohe Lin
E-mail: yzqu@ucas.ac.cn;xiaohelin1989@163.com
|
Cite this article:
Kun Wang(王堃), Chuan Dong(董川), Yizhi Qu(屈一至), Yong Wu(吴勇), Xiaohe Lin(林晓贺), and Robert J. Buenker Mutual neutralization in low-energy collisions of Na+ + H- ions 2023 Chin. Phys. B 32 083103
|
[1] Fantz U and Wünderlich D 2006 New J. Phys. 8 301 [2] Fantz U, Franzen P and Wünderlich D 2012 Chem. Phys. 398 7 [3] Bacal M, Michaut C, Elizarov L I and Balghiti F E 1996 Rev. Sci. Instrum. 67 1138 [4] Barklem P S, Belyaev A K and Asplund M 2003 Astronomy & Astrophysics 409 L1 [5] Nissen P E and Gustafsson B 2018 The Astronomy and Astrophysics Review 26 6 [6] Barklem P S, Belyaev A K, Dickinson A S and Gadéa F X 2010 Astronomy & Astrophysics 519 A20 [7] Eklund G, Grumer J, Barklem P S, Rosén S, Ji M, Simonsson A, Thomas R D, Cederquist H, Zettergren H and Schmidt H T 2021 Phys. Rev. A 103 032814 [8] Janev R K, Reiter D and Samm U 2003 Collision processes in low-temperature hydrogen plasmas, Vol. 4105 (Forschungszentrum, Zentralbibliothek Jülich) [9] Dickinson A S, Poteau R and Gadéa F X 1999 J. Phys. B: Atom. Mol. Opt. Phys. 32 5451 [10] Olson R E, Smith F T and Bauer E 1971 Appl. Opt. 10 1848 [11] Janev R K and Radulović Z M 1978 Phys. Rev. A 17 889 [12] Barklem P S 2016 Phys. Rev. A 93 042705 [13] Olson R E and Kimura M 1985 Phys. Rev. A 32 3092 [14] Errea L F, Méndez L, Mó O and Riera A 1986 J. Chem. Phys. 84 147 [15] Chen Y H, Zhang B W, Zhang C R, Zhang M L, Kang L and Luo Y C 2014 Chin. Phys. Lett. 31 063101 [16] Gu C, Jin R, Zeng D L, Yue X F, Gao X and Li J M 2016 Chin. Phys. Lett. 33 043201 [17] Buenker R J and Phillips R A 1985 Journal of Molecular Structure: THEOCHEM 123 291 [18] Krebs S and Buenker R J 1995 J. Chem. Phys. 103 5613 [19] Pacios L F and Christiansen P A 1985 J. Chem. Phys. 82 2664 [20] Dunning T H 1989 J. Chem. Phys. 90 1007 [21] Kramida A, Ralchenko, Yu, Reader J and NIST ASD Team NIST Atomic Spectra Database (ver. 5.5.1), [Online]. Available: https://physics.nist.gov/asd [2017, April 2023]. National Institute of Standards and Technology, Gaithersburg, MD [22] Herrero B, Cooper I L and Dickinson A S 1996 J. Phys. B: Atom. Mol. Opt. Phys. 29 5583 [23] Hirsch G, Bruna P J, Buenker R J and Peyerimhoff S D 1980 Chemical Physics 45 335 [24] Yakovleva S A, Barklem P S and Belyaev A K 2018 Monthly Notices of the Royal Astronomical Society 473 3810 [25] Bacchus-Montabonel M C and Ceyzeriat P 1998 Phys. Rev. A 58 1162 [26] Errea L F, Mendez L and Riera A 1982 J. Phys. B: Atom. Mol. Phys. 15 101 [27] Wang X X, Wang K, Peng Y G, Liu C H, Liu L, Wu Y, Liebermann H P, Buenker R J and Qu Y Z 2021 Research in Astronomy and Astrophysics 21 210 [28] Wang K, Qu Y Z, Liu C H, Liu L, Wu Y, Liebermann H P and Buenker R J 2019 J. Phys. B: Atom. Mol. Opt. Phys. 52 075202 [29] Barklem P S, Amarsi A M, Grumer J, Eklund G, Rosén S, Ji M, Cederquist H, Zettergren H and Schmidt H T 2021 The Astrophysical Journal 908 245 [30] Peart B and Hayton D A 1994 J. Phys. B: Atom. Mol. Opt. Phys. 27 2551 [31] Belyaev A K, Lepetit B and Gadéa F X 2014 Phys. Rev. A 90 062701 |
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
|
|
|