| CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
Prev
Next
|
|
|
Variational and diffusion Monte Carlo simulations of a hydrogen molecular ion in a spherical box |
| Xuehui Xiao(肖学会), Kuo Bao(包括), Youchun Wang(王友春), Hui Xie(谢慧), Defang Duan(段德芳), Fubo Tian(田夫波), Tian Cui(崔田) |
| State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China |
|
|
|
|
Abstract The variational and diffusion Monte Carlo approaches are used to study the ground-state properties of a hydrogen molecular ion in a spheroidal box. In this work, we successfully treat the zero-point motion of protons in the same formalism with as of electrons and avoid the Born-Oppenheimer approximation in density function theory. The study shows that the total energy increases with the decrease in volume, and that the distance between protons decreases as the pressure increases. Considering the motion of protons, the kinetic energy of the electron is higher than that of the fixed model under the same conditions and increases by 5%. The kinetic energy of the proton is found to be small under high pressure, which is only a fraction of the kinetic energy of the electron.
|
Received: 14 January 2019
Revised: 26 February 2019
Accepted manuscript online:
|
|
PACS:
|
64.60.De
|
(Statistical mechanics of model systems (Ising model, Potts model, field-theory models, Monte Carlo techniques, etc.))
|
| |
67.80.ff
|
(Molecular hydrogen and isotopes)
|
| |
61.43.Bn
|
(Structural modeling: serial-addition models, computer simulation)
|
|
| Fund: Project supported by the National Key R&D Program of China (Grant No. 2018YFA0305900), the National Natural Science Foundation of China (Grant Nos. 51632002, 51572108, 91745203, 11634004, 11174102, and 1174121), the National Key Research and Development Program of China (Grant No. 2016YFB0201204), the Program for Changjiang Scholars and Innovative Research Team in University, China (Grant No. IRT_15R23), and the National Fund for Fostering Talents of Basic Science, China (Grant No. J1103202). Parts of calculations were performed in the High Performance Computing Center (HPCC) of Jilin University. |
Corresponding Authors:
Kuo Bao, Tian Cui
E-mail: baokuo@jlu.edu.cn;cuitian@jlu.edu.cn
|
Cite this article:
Xuehui Xiao(肖学会), Kuo Bao(包括), Youchun Wang(王友春), Hui Xie(谢慧), Defang Duan(段德芳), Fubo Tian(田夫波), Tian Cui(崔田) Variational and diffusion Monte Carlo simulations of a hydrogen molecular ion in a spherical box 2019 Chin. Phys. B 28 056401
|
| [1] |
Komatsu K, Murata M and Murata Y 2005 Science 307 238
|
| [2] |
Ulivi L, Celli M, Giannasi A, Ramirez-Cuesta A J, Bull D J and Zoppi M 2007 Phys. Rev. B 76 161401
|
| [3] |
Blythe P, Roth B, Fröhlich U, Wenz H and Schiller S 2005 Phys. Rev. Lett. 95 183002
|
| [4] |
Bressel U, Borodin A, Shen J, Hansen M, Ernsting I and Schiller S 2005 Phys. Rev. Lett. 95 183002
|
| [5] |
Juodkazis K, Juodkazytė J, Grigucevičienė A and Juodkazis S 2011 Appl. Surf. Sci. 258 743
|
| [6] |
Josimar Fernando da Silva, Fabrício Ramos Silva and Elso Drigo Filho 2016 Int. J. Quantum Chem. 116 497
|
| [7] |
Michels A, Boer J and Bijl A 1937 Physica 4 981
|
| [8] |
LeSar R and Herschbach D R 1981 J. Phys. Chem. 85 2798
|
| [9] |
LeSar R and Herschbach D R 1983 J. Phys. Chem. 87 5202
|
| [10] |
Pang T 1994 Phys. Rev. A 49 1709
|
| [11] |
Cottrell T L 1951 Trans. Faraday Soc. 47 337
|
| [12] |
Zhong Z, Zhang P, Yan Z and Shi T 2012 Phys. Rev. A 86 064502
|
| [13] |
Ning Y and Yan Z 2014 Phys. Rev. A 90 032516
|
| [14] |
Cruz S A and Colín-Rodríguez R 2009 Int. J. Quantum Chem. 109 3041
|
| [15] |
Colín-Rodríguez R and Cruz S A 2010 J. Phys. B: At. Mol. Opt. Phys. 43 235102
|
| [16] |
Colín-Rodríguez R, Díaz-García C and Cruz S A 2011 J. Phys. B: At. Mol. Opt. Phys. 44 241001
|
| [17] |
Bruno M, Palummo M, Marini A, Sole M D and Ossicini S 2007 Phys. Rev. Lett. 98 036807
|
| [18] |
Soullard J, Santamaria R and Jellinek J 2008 J. Chem. Phys. 128 064316
|
| [19] |
Degoli E and Ossicini S 2000 Surf. Sci. 470 32
|
| [20] |
Lenosky T J, Kress J D, Collins L A and Kwon I 1997 Phys. Rev. B 55 11907
|
| [21] |
Liu H Y and Ma Y M 2013 Phys. Rev. Lett. 110 025903
|
| [22] |
Lester W A, Jr. and Hammond B L 1990 Annu. Rev. Phys. Chem. 41 283
|
| [23] |
Foulkes W M C, Mitas L, Needs R J and Rajagopal G 2001 Rev. Mod. Phys. 73 33
|
| [24] |
Towler M D 2006 Phys. Stat. Sol. 243 2573
|
| [25] |
Mcmahon J M, Morales M A, Pierleoni C and Ceperley D M 2012 Rev. Mod. Phys. 84 1607
|
| [26] |
Joslin C and Goldman S 1992 J. Phys. B: Al. Mol. Opt. Phys. 25 1965
|
| [27] |
Mateos-Cortes S, Ley-Koo E and Cruz S A 2002 Int. J. of Quantum Chem. 86 376
|
| [28] |
Sarsa A and Sech C L 2012 J. Phys. B: At. Mol. Opt. Phys. 45 205101
|
| [29] |
Traynor C A and Anderson J B 1991 J. Chern. Phys. 94 3657
|
| [30] |
Takada Y and Cui T 2003 J. Phys. Soc. Jpn. 72 2671
|
| 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
|
|
|
