高等学校化学学报 ›› 2021, Vol. 42 ›› Issue (7): 2123.doi: 10.7503/cjcu20210129
边文生1,2,曹剑炜1
收稿日期:
2021-03-01
出版日期:
2021-07-10
发布日期:
2021-04-30
基金资助:
BIAN Wensheng1,2(), CAO Jianwei1
Received:
2021-03-01
Online:
2021-07-10
Published:
2021-04-30
Contact:
BIAN Wensheng
E-mail:bian@iccas.ac.cn
Supported by:
摘要:
对多原子体系的量子动力学计算非常重要, 然而, 对含六原子以上的分子体系进行精确量子动力学计算仍具挑战性. 面向过程的基函数定制(PBFC)-并行迭代(PI)方法是一种高效的量子动力学方法, 已应用于对含九原子的丙二醛异构体系的氢迁移速率的精确量子计算. 本综述首先阐明了PBFC的基本思想, 之后重点回顾了PBFC-PI方法的具体内容、 该方法与其它方法的结合及其应用方面的新进展. 应用这些方法实现了对单氢迁移、 协同双氢迁移和分步双氢迁移3种类型基准体系的大规模并行计算, 有助于获得对氢迁移过程的新认识.
中图分类号:
TrendMD:
边文生, 曹剑炜. PBFC-PI量子动力学方法及应用. 高等学校化学学报, 2021, 42(7): 2123.
BIAN Wensheng, CAO Jianwei. The PBFC-PI Quantum Dynamical Method and Its Applications. Chem. J. Chinese Universities, 2021, 42(7): 2123.
Fig.1 Schematic potential energy profile along the H?transfer path in the formic acid dimer, with the tunneling for both the vibrational ground? and excited?states indicated[15]
Fig.3 Contour plots of the 2D effective potentials as functions of normal coordinates Q1 and Qi (i=9, 8, 22, 21, 5, 3)[15]The contours are in cm-1 and relative to the global minimum. Copyright 2020, American Chemical Society.
Fig.5 A typical cut through the 4D effective potential for vinylidene?d2 isomerization[17]Potential contours are plotted using the Jacobi coordinates with θ2 and ? fixed at 0.5π and 0, respectively.Copyright 2020, American Institute of Physics.
Fig.7 Wavefunction contour plots of the selected vinylidene?d2 states against the relevant normal mode coordinates(Qi), with the other coordinates fixed at zero[17]Copyright 2020, American Institute of Physics.
43 | Zou S., Bowman J. M., Chem. Phys. Lett., 2003, 368, 421—424 |
44 | Shen Z., Ma H., Zhang C., Fu M., Wu Y., Bian W., Cao J., Nat. Commun., 2017, 8, 14094 |
45 | Zhang C., Fu M., Shen Z., Ma H., Bian W., J. Chem. Phys., 2014, 140, 234301 |
46 | Wu Y., Zhang C., Cao J., Bian W., J. Phys. Chem. A, 2014, 118, 4235—4242 |
47 | Shen Z., Cao J., Bian W., J. Chem. Phys., 2015, 142, 164309 |
48 | Wu Y., Cao J., Bian W., J. Phys. Chem. A, 2020, 124, 801—809 |
49 | Liu X., Bian W., Zhao X., Tao X., J. Chem. Phys., 2006, 125, 074306 |
50 | Nanbu S., Aoyagi M., Kamisaka H., Nakamura H., Bian W., Tanaka K., J. Theor. Comput. Chem., 2002, 01, 263—273 |
51 | Yu L., Bian W., J. Comput. Chem., 2011, 32, 1577—1588 |
52 | Yu L., Bian W., J. Chem. Phys., 2012, 137, 014313 |
53 | Fu M., Ma H., Cao J., Bian W., J. Chem. Phys., 2016, 144, 184302 |
54 | Wang Y., Braams B. J., Bowman J. M., Carter S., Tew D. P., J. Chem. Phys., 2008, 128, 224314 |
55 | Qu C., Bowman J. M., Phys. Chem. Chem. Phys., 2016, 18, 24835—24840 |
56 | Cao J., Zhang Z., Zhang C., Liu K., Wang M., Bian W., Proc. Natl. Acad. Sci. U.S.A., 2009, 106, 13180—13185 |
57 | Wang M., Sun X., Bian W., Cai Z., J. Chem. Phys., 2006, 124, 234311 |
58 | Wang M., Sun X., Bian W., J. Chem. Phys., 2008, 129, 084309 |
59 | Jing F., Cao J., Liu X., Hu Y., Ma H., Bian W., Chin. J. Chem. Phys., 2016, 29, 430—436 |
60 | Goroya K. G., Zhu Y., Sun P., Duan C., J. Chem. Phys., 2014, 140,164311 |
61 | Zhang Y., Li W., Luo W., Zhu Y., Duan C., J. Chem. Phys., 2017, 146, 244306 |
62 | Li W., Evangelisti L., Gou Q., Caminati W., Meyer R., Angew. Chem. Int. Ed., 2019, 58, 859—865 |
63 | Daly A. M., Douglass K. O., Sarkozy L. C., Neill J. L., Muckle M. T., Zaleski D. P., Pate B. H., Kukolich S. G., J. Chem. Phys., 2011, 135, 154304 |
64 | Ortlieb M., Havenith M., J. Phys. Chem. A, 2007, 111, 7355—7363 |
65 | Smedarchina Z., Siebrand W., Fernández⁃Ramos A., J. Phys. Chem. A, 2013, 117, 11086—11100 |
66 | Richardson J. O., Phys. Chem. Chem. Phys., 2017, 19, 966—970 |
67 | Jain A., Sibert E. L., J. Chem. Phys., 2015, 142, 084115 |
68 | Levin J., Feldman H., Baer A., Ben⁃Hamu D., Heber O., Zajfman D., Vager Z., Phys. Rev. Lett., 1998, 81, 3347—3350 |
69 | Schork R., Köppel H., J. Chem. Phys., 2001, 115, 7907—7923 |
70 | Bittner M., Köppel H., Phys. Chem. Chem. Phys., 2003, 5, 4604—4611 |
71 | Srivastava H. K., Conjusteau A., Mabuchi H., Callegari A., Lehmann K. K., Scoles G., Silva M. L., Field R. W., J. Chem. Phys., 2000, 113, 7376—7383 |
72 | DeVine J. A., Weichman M. L., Xie C., Babin M. C., Johnson M. A., Ma J., Guo H., Neumark D. M., J. Phys. Chem. Lett., 2018, 9, 1058—1063 |
73 | Kozin I. N., Law M. M., Tennyson J., Hutson J. M., J. Chem. Phys., 2005, 122, 064309 |
74 | Tremblay J. C., Carrington T., J. Chem. Phys., 2006, 125, 094311 |
75 | Li B., Bian W., J. Chem. Phys., 2008, 129, 024111 |
76 | Germann T. C., Miller W. H., J. Chem. Phys., 1998, 109, 94—101 |
77 | Ervin K. M., Ho J., Lineberger W. C., J. Chem. Phys., 1989, 91, 5974—5992 |
1 | Leclerc A., Carrington T., J.Chem. Phys., 2014, 140, 174111 |
2 | Wang X., Carter S., Bowman J. M., J. Phys. Chem. A, 2015, 119, 11632—11640 |
3 | Wu F., Ren Y., Bian W., J. Chem. Phys., 2016, 145, 074309 |
4 | Thomas P. S., Carrington T., J. Phys. Chem. A, 2015, 119, 13074—13091 |
5 | Ren Y., Bian W., J. Phys. Chem. Lett., 2015, 6, 1824—1829 |
6 | Schröder M., Meyer H. D., J. Chem. Phys., 2014, 141, 034116 |
7 | Hammer T., Manthe U., J. Chem. Phys., 2011, 134, 224305 |
8 | Bian W., Deng C., Int. J. Quantum Chem., 1994, 51, 285—291 |
9 | Bian W., Deng C., Theor. Chem. Acc., 1997, 98, 110—116 |
10 | Homayoon Z., Bowman J. M., Evangelista F. A., J. Phys. Chem. Lett., 2014, 5, 2723—2727 |
11 | Richardson J. O., Althorpe S. C., J. Chem. Phys., 2011, 134, 054109 |
12 | Richardson J. O., Wales D. J., Althorpe S. C., McLaughlin R. P., Viant M. R., Shih O., Saykally R. J., J. Phys. Chem. A, 2013, 117, 6960—6966 |
13 | Makri N., Miller W. H., J. Chem. Phys., 1989, 91, 4026—4036 |
14 | Wang Y., Bowman J. M., J. Chem. Phys., 2013, 139, 154303 |
15 | Liu H., Cao J., Bian W., J. Phys. Chem. A, 2020, 124, 6536—6543 |
16 | Liu H., Cao J., Bian W., Front. Chem., 2019, 7, 676 |
17 | Luo J., Cao J., Liu H., Bian W., J. Chem. Phys., 2020, 153, 054309 |
18 | DeVine J. A., Weichman M. L., Laws B., Chang J., Babin M. C., Balerdi G., Xie C., Malbon C. L., Lineberger W. C., Yarkony D. R., Field R. W., Gibson S. T., Ma J., Guo H., Neumark D. M., Science, 2017, 358, 336—339 |
19 | Bian W., Deng C., Int. J. Quantum Chem., 1994, 50, 395—400 |
20 | Ren Y., Li B., Bian W., Phys. Chem. Chem. Phys., 2011, 13, 2052—2061 |
21 | Ren Y., Li B., Bian W., AIP Conf. Proc., 2012, 1504, 921—924 |
22 | Harris D. O., Engerholm G. G., Gwinn W. D., J. Chem. Phys., 1965, 43, 1515—1517 |
23 | Light J. C., Carrington T., Adv. Chem. Phys., 2000, 114, 263—310 |
24 | Bramley M. J., Carrington T., J. Chem. Phys., 1993, 99, 8519—8541 |
25 | Bačić Z., Light J. C., J. Chem. Phys., 1986, 85, 4594—4604 |
26 | Light J. C., Bačić Z., J. Chem. Phys., 1987, 87, 4008—4019 |
27 | Echave J., Clary D. C., Chem. Phys. Lett., 1992, 190, 225—230 |
28 | Wei H., Carrington T., J. Chem. Phys., 1992, 97, 3029—3037 |
29 | Lee H. S., Light J. C., J. Chem. Phys., 2004, 120, 4626—4637 |
30 | Zou S., Bowman J. M., Brown A., J. Chem. Phys., 2003, 118, 10012—10023 |
31 | Zou S., Bowman J. M., J. Chem. Phys., 2002, 117, 5507—5510 |
32 | Huang S. W., Carrington T., J. Chem. Phys., 2000, 112, 8765—8771 |
33 | Poirier B., Carrington T., J. Chem. Phys., 2001, 114, 9254—9264 |
34 | Poirier B., Carrington T., J. Chem. Phys., 2002, 116, 1215—1227 |
35 | Wyatt R. E., Phys. Rev. E, 1995, 51, 3643—3658 |
36 | Li B., Ren Y., Bian W., ChemPhysChem, 2011, 12, 2419—2422 |
37 | Zhang Z., Li B., Shen Z., Ren Y., Bian W., Chem. Phys., 2012, 400, 1—7 |
38 | Bian W., Poirier B., J. Theor. Comput. Chem., 2003, 2, 583—597 |
39 | Bian W., Poirier B., J. Chem. Phys., 2004, 121, 4467—4478 |
40 | Zhang C., Ma H., Bian W., Prog. Chem., 2012, 24, 1082—1093 |
41 | Cao J., Li F., Xia W., Bian W., Chin. J. Chem. Phys., 2019, 32, 157—166 |
42 | Wu Y., Cao J., Ma H., Zhang C., Bian W., Nunez⁃Reyes D., Hickson K. M., Sci. Adv., 2019, 5, eaaw0446 |
[1] | 李维唐, 任佳骏, 帅志刚. 含时密度矩阵重正化群的理论与应用[J]. 高等学校化学学报, 2021, 42(7): 2085. |
[2] | 安丰, 胡茜茜, 谢代前. 三原子分子非绝热传能动力学的研究进展[J]. 高等学校化学学报, 2021, 42(7): 2103. |
[3] | 胡茜茜, 杨俊英, 谢代前. 反应N+NH→N2+H的态-态量子动力学研究[J]. 高等学校化学学报, 2015, 36(11): 2198. |
阅读次数 | ||||||
全文 |
|
|||||
摘要 |
|
|||||