English
往期目录
新闻公告
More
化学进展 2012, Vol. 24 Issue (06): 1082-1093 前一篇   后一篇

• 量子化学专辑 •

化学反应的高精度从头算势能面

张春芳1,2, 马海涛1, 边文生*1   

  1. 1. 中国科学院化学研究所 北京 100190;
    2. 中国科学院研究生院 北京 100049
  • 收稿日期:2012-01-01 修回日期:2012-03-01 出版日期:2012-06-24 发布日期:2012-05-11
  • 通讯作者: 边文生 E-mail:bian@iccas.ac.cn
  • 基金资助:

    国家自然科学基金项目(No.20733005, 21173232)资助

下载PDF ( 1084 ) 引用
导出 被引次数 ( 2 )

Highly Accurate Ab Initio Potential Energy Surface for Chemical Reactions

Zhang Chunfang1,2, Ma Haitao1, Bian Wensheng1   

  1. 1. Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China;
    2. Graduate University of the Chinese Academy of Sciences, Beijing 100049, China
  • Received:2012-01-01 Revised:2012-03-01 Online:2012-06-24 Published:2012-05-11
势能面是化学反应动力学研究的基础。近年来随着理论方法的发展与计算技术的进步,不但含三、四个原子反应体系的电子基态势能面的构建精度进一步提高,一些反应体系的多电子态耦合势能面的构建和含六个原子以上反应体系的高维从头算势能面的构建也取得了重要进展。本文结合若干典型体系势能面的构建工作,主要介绍了高精度电子基态势能面,包括Renner-Teller、旋轨耦合等非绝热效应的耦合势能面以及高维势能面方面的研究进展。
关键词： 高维从头算势能面, 耦合势能面, Renner-Teller效应, 旋轨耦合, 锥形交叉
Potential energy surface (PES) is the cornerstone of all theoretical studies of chemical reaction dynamics. With the development in theoretical and computational methods, not only the accuracy of the PESs for the ground state of triatomic or tetra-atomic reaction systems has been improved greatly, but also substantial progress has been made in the construction of coupled PESs for multiple states of some typical reactions and high-dimensional PESs for polyatomic systems with more than six atoms. The PESs of some prototype reactions have been discussed in this review, including highly accurate PESs of the ground electronic state, coupled PESs involving non-adiabatic effects, such as the Renner-Teller effect and spin-orbit coupling, and high-dimensional PESs for polyatomic systems. Contents
1 Introduction
2 Overview of the development of the potential energy surface
3 Construction methods of the ab initio potential energy surface
3.1 Highly accurate ab initio methods
3.2 Construction methods
4 Several prototypes
4.1 Ground-state surfaces for triatomic or tetraatomic systems
4.2 Coupled PESs
4.3 High-dimensional PESs
5 Conclusions and Outlook
Key words: high-dimensional ab initio PES, coupled PES, Renner-Teller effect, spin-orbit coupling, conical intersection

中图分类号: 

()
[1] Gonzalezurena A, Vetter R. J. Chem. Soc. Faraday Trans., 1995, 91: 389-398
[2] Mahapatra S. Acc. Chem. Res., 2009, 42: 1004-1015
[3] Siebert M, Zhang J, Addepalli S, Tantillo D, Hase W. J. Am. Chem. Soc., 2011, 133: 8335-8343
[4] Yarkony D. Chem. Rev., 2011, 112: 481-498
[5] Yonehara T, Hanasaki K, Takatsuka K. Chem. Rev., 2011, 112: 499-542
[6] Domcke W, Yarkony D, Köppel H. (Eds.) Conical Intersections: Electronic Structure, Dynamics & Spectroscopy. World Scientific, 2004
[7] Van Voorhis T, Kowalczyk T, Kaduk B, Wang L, Cheng C, Wu Q. Annu. Rev. Phys. Chem., 2010, 61: 149-170
[8] Lique F, Li G, Werner H J, Alexander M. J. Chem. Phys., 2011, 134: art. no. 231101
[9] Matsika S, Krause P. Annu. Rev. Phys. Chem., 2011, 62: 621-643
[10] Jasper A, Hack M, Truhlar D, Piecuch P. J. Chem. Phys., 2002, 116: 8353-8366
[11] Li Z, Valero R, Truhlar D. Theor. Chem. Acc., 2007, 118: 9-24
[12] Kamisaka H, Bian W, Nobusada K, Nakamura H. J. Chem. Phys., 2002, 116: 654-665
[13] Jasper A, Nangia S, Zhu C, Truhlar D. Acc. Chem. Res., 2006, 39: 101-108
[14] Yang H, Hankel M, Varandas A, Han K. Phys. Chem. Chem. Phys., 2010, 12: 9619-9623
[15] Zhang P, Lu R, Chu T, Han K. J. Phys. Chem. A, 2010, 114: 6565-6568
[16] Cao J, Zhang Z, Zhang C, Bian W, Guo Y. J. Chem. Phys., 2011, 134: art. no. 024315
[17] Cao J, Zhang Z, Zhang C, Liu K, Wang M, Bian W. Proc. Nati. Acad. Sci. USA, 2009, 106: 13180-13185
[18] Zhang Z, Ma H, Bian W. J. Chem. Phys., 2011, 135: art. no. 154303
[19] Li B, Bian W S. J. Chem. Phys., 2008, 129: art. no. 024111
[20] Hartke B, Werner H J. Chem. Phys. Lett., 1997, 280: 430-438
[21] Gray S, Balint-Kurti G, Schatz G, Lin J, Liu X, Harich S, Yang X. J. Chem. Phys., 2000, 113: 7330-7344
[22] Garand E, Zhou J, Manolopoulos D, Alexander M, Neumark D. Science, 2008, 319: 72-75
[23] Brouard M, Burak I, Marinakis S, Minayev D, O'Keeffe P, Vallance C, Aoiz F, Banares L, Castillo J, Zhang D, Xie D, Yang X, Lee S, Collins M. Phys. Rev. Lett., 2003, 90: art. no. 093201
[24] Yang X. Int. Rev. Phys. Chem., 2005, 24: 37-98
[25] Yang X. Annu. Rev. Phys. Chem., 2007, 58: 433-459
[26] Qiu M, Ren Z, Che L, Dai D, Harich S, Wang X, Yang X, Xu C, Xie D, Gustafsson M, Skodje R, Sun Z, Zhang D. Science, 2006, 311: 1440-1443
[27] 戴东旭(Dai D X), 杨学明(Yang X M). 化学进展(Prog. Chem.), 2007, 19: 1633-1645
[28] Yan S, Wu Y, Zhang B, Yue X, Liu K. Science, 2007, 316: 1723-1726
[29] Chu T, Han K, Hankel M, Balint-Kurti G, Kuppermann A, Abrol R. J. Chem. Phys., 2009, 130: art. no. 144301
[30] Dong W, Xiao C, Wang T, Dai D, Yang X, Zhang D. Science, 2010, 327: 1501-1502
[31] Wang F, Lin J, Liu K. Science, 2011, 331: 900-903
[32] Strazisar B, Lin C, Davis F. Science, 2000, 290: 958-961
[33] Albu T V, Espinosa-García J, Truhlar D. Chem. Rev., 2007, 107: 5101-5132
[34] Manthe U. Mol. Phys., 2011, 109: 1415-1426
[35] Skouteris D, Manolopoulos D, Bian W, Werner H J, Lai L, Liu K. Science, 1999, 286: 1713-1716
[36] Alexander M, Manolopoulos D, Werner H J. J. Chem. Phys., 2000, 113: 11084-11100
[37] Zhang D, Collins M, Lee S Y. Science, 2000, 290: 961-963
[38] Shirin S, Zobov N, Ovsyannikov R, Polyansky O, Tennyson J. J. Chem. Phys., 2008, 128: 224306-224310
[39] Wang X, Dong W, Qiu M, Ren Z, Che L, Dai D, Wang X, Yang X, Sun Z, Fu B, Lee S Y, Xu X, Zhang D. Proc. Nati. Acad. Sci. USA, 2008, 105: 6227-6231
[40] Wang X, Dong W, Xiao C, Che L, Ren Z, Dai D, Wang X, Casavecchia P, Yang X, Jiang B, Xie D, Sun Z, Lee S Y, Zhang D, Werner H J, Alexander M. Science, 2008, 322: 573-576
[41] Espinosa-Garcia J, Monge-Palacios M, Corchado J C. Adv. Phys. Chem., 2012, 2012: art. no. 164752
[42] Czako G, Bowman J. Science, 2011, 334: 343-346
[43] Bian W, Werner H J. J. Chem. Phys., 2000, 112: 220-229
[44] Balucani N, Cartechini L, Casavecchia P, Volpi G, Aoiz F, Banares L, Menendez M, Bian W, Werner H J. Chem. Phys. Lett., 2000, 328: 500-508
[45] Alexander M, Capecchi G, Werner H J. Science, 2002, 296: 715-718
[46] Althorpe S, Clary D. Annu. Rev. Phys. Chem., 2003, 54: 493-529
[47] Xiao C, Xu X, Liu S, Wang T, Dong W, Yang T, Sun Z, Dai D, Zhang D, Yang X. Science, 2011, 333: 440-442
[48] Zhang W, Zhou Y, Wu G, Lu Y, Pan H, Fu B, Shuai Q, Liu L, Liu S, Zhang L, Jiang B, Dai D, Lee S Y, Xie Z, Braams B, Bowman J, Collins M, Zhang D, Yang X. Proc. Nati. Acad. Sci. USA, 2010, 107: 12782-12785
[49] Wu T, Werner H J, Manthe U. Science, 2004, 306: 2227-2229
[50] Bowman J, Czako G, Fu B. Phys. Chem. Chem. Phys., 2011, 13: 8094-8111
[51] Eyring H, Polanyi M. Z. Phys. Chem., 1931, 12: 279-311
[52] Sato S. J. Chem. Phys., 1955, 23: 592-593
[53] Kuntz P J, Nemeth E M, Polanyi J C, Rosner S D, Young C E. J. Chem. Phys., 1966, 44: 1168-1184
[54] Budenholzer F E, Jeng D C. Chem. Phys. Lett., 1989, 156: 411-414
[55] Takayanagi T, Sato S. Chem. Phys. Lett., 1988, 144: 191-193
[56] Tucker S C, Truhlar D G, Garrett B C, Isaacson A D. J. Chem. Phys., 1985, 82: 4102-4119
[57] Liu Y F, Liu Z Z, Lv G S, Jiang L J, Sun J F. Chem. Phys. Lett., 2006, 423: 157-164
[58] Ellison F. J. Am. Chem. Soc., 1963, 85: 3540-3544
[59] Ellison F, Huff N, Patel J. J. Am. Chem. Soc., 1963, 85: 3544-3547
[60] Tully C, Billing G. Chem. Phys. Lett., 2002, 365: 530-535
[61] Aguado A, Barragan P, Prosmiti R, Delgado-Barrio G, Villarreal P, Roncero O. J. Chem. Phys., 2010, 133: art. no. 024306
[62] Schwenke D, Tucker S, Steckler R, Brown F, Lynch G, Truhlar D, Garrett B. J. Chem. Phys., 1989, 90: 3110-3120
[63] Stern M, Persky A, Klein F. J. Chem. Phys., 1973, 58: 5697-5706
[64] Allison T, Lynch G, Truhlar D, Gordon M. J. Phys. Chem., 1996, 100: 13575-13587
[65] Chaasiński G, Szczo Ds' niak M. Chem. Rev., 2000, 100: 4227-4252
[66] Manthe U, Bian W, Werner H J. Chem. Phys. Lett., 1999, 313: 647-654
[67] Yang B, Gao H, Han K, Zhang J. J. Chem. Phys., 2000, 113: 1434-1440
[68] Shen C, Wu T, Ju G, Bian W. J. Phys. Chem. A, 2002, 106: 176-180
[69] Varandas A, Murrell J. Faraday Discuss. Chem. Soc., 1977, 62: 92-109
[70] Varandas A. Mol. Phys., 1984, 53: 1303-1325
[71] Varandas A. Int. J. Quantum Chem., 1987, 32: 563-574
[72] Fu B, Xu X, Zhang D. J. Chem. Phys., 2008, 129: art. no. 011103
[73] Che L, Ren Z, Wang X, Dong W, Dai D, Wang X, Zhang D, Yang X, Sheng L, Li G, Werner H J, Lique F, Alexander M. Science, 2007, 317: 1061-1064
[74] Yang X, Zhang D. Acc. Chem. Res., 2008, 41: 981-989
[75] Aldegunde J, Jambrina P, de Miranda M, Saez Rabanos V, Aoiz F. Phys. Chem. Chem. Phys., 2011, 13: 8345-8358
[76] Ma H, Zhang C, Zhang Z, Liu X, Bian W. Adv. Phys. Chem., 2012, 2012: art. no. 236750
[77] Zhang X, Braams B J, Bowman J. J. Chem. Phys., 2006, 124: art. no. 021104
[78] Wang M, Sun X, Bian W, Cai Z. J. Chem. Phys., 2006, 124: art. no. 234311
[79] Dawes R, Thompson D, Wagner A, Minkoff M. J. Chem. Phys., 2008, 128: art. no. 084107
[80] Thompson K, Jordan M, Collins M. J. Chem. Phys., 1998, 108: 8302-8316
[81] Bettens R, Collins M. J. Chem. Phys., 1999, 111: 816-826
[82] Jordan M, Thompson K, Collins M. J. Chem. Phys., 1995, 102: 5647-5657
[83] Wang M, Sun X, Bian W. J. Chem. Phys., 2008, 129: art. no. 084309
[84] Hollebeek T, Ho T, Rabitz H. Annu. Rev. Phys. Chem., 1999, 50: 537-570
[85] Braams B, Bowman J. Int. Rev. Phys. Chem., 2009, 28: 577-606
[86] Polyansky O, Császár A, Shirin S, Zobov N, Barletta P, Tennyson J, Schwenke D, Knowles P. Science, 2003, 299: 539-542
[87] Barletta P, Shirin S, Zobov N, Polyansky O, Tennyson J, Valeev E, Csaszar A. J. Chem. Phys., 2006, 125: art. no. 204307
[88] Yu L, Bian W. J. Comput. Chem., 2011, 32: 1577-1588
[89] Liu K, Yu L, Bian W. J. Phys. Chem. A, 2009, 113: 1678-1685
[90] Liu K, Bian W. J. Comput. Chem., 2008, 29: 256-265
[91] Werner H J, Knowles P. J. Chem. Phys., 1988, 89: 5803-5814
[92] Knowles P, Werner H J. Chem. Phys. Lett., 1988, 145: 514-522
[93] Lei Y, Suo B, Dou Y, Wang Y, Wen Z. J. Comput. Chem., 2010, 31: 1752-1758
[94] Li A, Han H, Suo B, Wang Y, Wen Z. Sci. China Chem., 2010, 53: 933-939
[95] Scuseria G, Janssen C, Schaefer H. J. Chem. Phys., 1988, 89: 7382-7387
[96] Martin J, Francois J, Gijbels R. Chem. Phys. Lett., 1990, 172: 354-360
[97] Besler B, Scuseria G, Scheiner A, Schaefer H. J. Chem. Phys., 1988, 89: 360-366
[98] Thomas J, Deleeuw B, Vacek G, Schaefer H. J. Chem. Phys., 1993, 98: 1336-1344
[99] Shen J, Kou Z, Xu E, Li S. J. Chem. Phys., 2010, 133: art. no. 234106
[100] Xu E, Shen J, Kou Z, Li S. J. Chem. Phys., 2010, 132: art. no. 134110
[101] Shen J, Kou Z, Xu E, Li S. J. Chem. Phys., 2011, 134: art. no. 044134
[102] Shen J, Xu E, Kou Z, Li S. Phys. Chem. Chem. Phys., 2011, 13: 8795-8804
[103] Xu E, Kou Z, Li S. J. Chem. Phys., 2011, 134: art. no. 234104
[104] Roos B, Serranoandres L, Merchan M. Pure Appl. Chem., 1993, 65: 1693-1698
[105] Werner H J. Mol. Phys., 1996, 89: 645-661
[106] Sundholm D, Olsen J. Chem. Phys. Lett., 1994, 217: 451-455
[107] Xu X, Truhlar D. J. Chem. Theory Compt., 2011, 7: 2766-2779
[108] Sax A. Potential Energy Surfaces. Springer-Verlag: Berlin Heidelberg, 1999
[109] Aguado A, Paniagua M. J. Chem. Phys., 1992, 96: 1265-1275
[110] Rodrigues S, Fontes A, Li Y, Varandas A. Chem. Phys. Lett., 2011, 516: 17-22
[111] Joseph S, Varandas A. J. Phys. Chem. A, 2009, 113: 13824-13824
[112] Li Y, Varandas A. J. Phys. Chem. A, 2010, 114: 9644-9654
[113] Poveda L, Biczysko M, Varandas A. J. Chem. Phys., 2009, 131: art. no. 044309
[114] Varandas A. J. Chem. Phys., 1996, 105: 3524-3531
[115] Handley C M, Popelier P L A. J. Phys. Chem. A, 2010, 114: 3371-3383
[116] Behler J. Phys. Chem. Chem. Phys., 2011, 13: 17930-17955
[117] No T K, Chang H B, Kim Y S, Jhon S M, Scheraga H A. Chem. Phys. Lett., 1997, 271: 152-156
[118] Zhai H S, Han K L. J. Chem. Phys., 2011, 135: art. no. 104314
[119] Nguyen K, Rossi I, Truhlar D. J. Chem. Phys., 1995, 103: 5522-5530
[120] Maisuradze G, Thompson D. J. Phys. Chem. A, 2003, 107: 7118-7124
[121] Ishida T, Schatz G. J. Comput. Chem., 2003, 24: 1077-1086
[122] Kawano A, Tokmakov I, Thompson D, Wagner A, Minkoff M. J. Chem. Phys., 2006, 124: art. no. 054105
[123] Guo Y, Tokmakov I, Thompson D, Wagner A F, Minkoff M. J. Chem. Phys., 2007, 127: art. no. 214106
[124] Dawes R, Wagner A, Thompson D. J. Phys. Chem. A, 2009, 113: 4709-4721
[125] Maisuradze G, Kawano A, Thompson D, Wagner A, Minkoff M. J. Chem. Phys., 2004, 121: 10329-10338
[126] Varandas A. Phys. Chem. Chem. Phys., 2011, 13: 9796-9811
[127] Li G, Werner H J, Lique F, Alexander M. J. Chem. Phys., 2007, 127: 174302-174312
[128] Peterson K, Skokov S, Bowman J. J. Chem. Phys., 1999, 111: 7446-7456
[129] Zhu X, Yarkony D. Mol. Phys., 2010, 108: 2611-2619
[130] Dobbyn A, Knowles P. Mol. Phys., 1997, 91: 1107-1123
[131] Stark K, Werner H J. J. Chem. Phys., 1996, 104: 6515-6530
[132] Xie C, Jiang B, Xie D. J. Chem. Phys., 2011, 134: art. no. 184303
[133] Townsend D, Lahankar S, Lee S, Chambreau S, Suits A, Zhang X, Rheinecker J, Harding L, Bowman J. Science, 2004, 306: 1158-1161
[134] Lahankar S, Chambreau S, Townsend D, Suits F, Farnum J, Zhang X, Bowman J, Suits A. J. Chem. Phys., 2006, 125: art. no. 044303
[135] Lahankar S, Chambreau S, Zhang X, Bowman J, Suits A. J. Chem. Phys., 2007, 126: art. no. 044314
[136] Bowman J, Suits A. Phys. Today, 2011, 64: 33-37
[137] Fu B, Shepler B, Bowman J. J. Am. Chem. Soc., 2011, 133: 7957-7968
[138] Sinha A, Hsiao M, Crim F. J. Chem. Phys., 1990, 92: 6333-6335
[139] Zhang P, Lu R, Chu T, Han K. J. Chem. Phys., 2010, 133: art. no. 174316
[140] Alagia M, Balucani N, Casavecchia P, Stranges D, Volpi G, Clary D, Kliesch A, Werner H J. Chem. Phys., 1996, 207: 389-409
[141] Mielke S, Garrett B, Peterson K. J. Chem. Phys., 2002, 116: 4142-4161
[142] Mielke S, Schwenke D, Schatz G, Garrett B, Peterson K. J. Phys. Chem. A, 2009, 113: 4479-4488
[143] Fleming D, Arseneau D, Sukhorukov O, Brewer J, Mielke S, Schatz G, Garrett B, Peterson K, Truhlar D. Science, 2011, 331: 448-450
[144] Lin S, Guo H. J. Phys. Chem. A, 2004, 108: 10066-10071
[145] Aoiz F, Baares L, Herrero V. J. Phys. Chem. A, 2006, 110: 12546-12565
[146] Liu X, Bian W, Zhao X, Tao X. J. Chem. Phys., 2006, 125: art. no. 074306
[147] Wang Z, Kim Y, Hall G, Sears T. J. Phys. Chem. A, 2008, 112: 9248-9254
[148] Duxbury G, McDonald B, van Gogh M, Alijah A, Jungen C, Palivan H. J. Chem. Phys., 1998, 108: 2336-2350
[149] Banares L, Aoiz F, Vazquez S, Ho T, Rabitz H. Chem. Phys. Lett., 2003, 374: 243-251
[150] Honvault P, Bussery-Honvault B, Launay J, Aoiz F, Banares L. J. Chem. Phys., 2006, 124: 154314-154317
[151] Kobayashi K, Hall G, Sears T. J. Chem. Phys., 2006, 124: 184320-184310
[152] Green W, Handy N, Knowles P, Carter S. J. Chem. Phys., 1991, 94: 118-132
[153] Gu J, Hirsch G, Buenker R, Brumm M, Osmann G, Bunker P, Jensen P. J. Mol. Struct., 2000, 517: 247-264
[154] Bussery-Honvault B, Honvault P, Launay J. J. Chem. Phys., 2001, 115: 10701-10708
[155] Bussery-Honvault B, Julien J, Honvault P, Launay J. Phys. Chem. Chem. Phys., 2005, 7: 1476-1481
[156] Defazio P, Bussery-Honvault B, Honvault P, Petrongolo C. J. Chem. Phys., 2011, 135: art. no. 114308
[157] Halasz G, Vibok A, Baer R, Baer M. J. Chem. Phys., 2006, 125: art. no. 094102
[158] Halasz G, Vibok A, Baer R, Baer M. J. Chem. Phys., 2006, 124: art. no. 081106
[159] Zhou S, Xie D, Lin S, Guo H. J. Chem. Phys., 2008, 128: art. no. 224316
[160] Zhou S, Li Z, Xie D, Lin S, Guo H. J. Chem. Phys., 2009, 130: art. no. 184307
[161] Lin S, Guo H, Jiang B, Zhou S, Xie D. J. Phys. Chem. A, 2010, 114: 9655-9661
[162] Li Z, Xie D, Sun Z, Zhang D, Lin S, Guo H. J. Chem. Phys., 2009, 131: art. no. 124313
[163] Capecchi G, Werner H J. Phys. Chem. Chem. Phys., 2004, 6: 4975-4983
[164] Alexander M, Klos J, Manolopoulos D. J. Chem. Phys., 2008, 128: art. no. 084312
[165] Jiang B, Xie D Q. Chinese J. Chem. Phys., 2009, 22: 601-604
[166] Lynch G, Truhlar D, Brown F, Zhao J. J. Phys. Chem., 1995, 99: 207-225
[167] Mielke S, Truhlar D, Schwenke D. J. Phys. Chem., 1995, 99: 16210-16216
[168] Jiang B, Xie C, Xie D. J. Chem. Phys., 2011, 135: art. no. 164311
[169] Xie Z, Bowman J, Zhang X. J. Chem. Phys., 2006, 125: art. no. 133120
[170] Zhou Y, Fu B, Wang C, Collins M, Zhang D. J. Chem. Phys., 2011, 134: art. no. 064323
[1] 于昂扬. 化学反应中的几何相效应[J]. 化学进展, 2008, 20(0203): 208-211.
阅读次数
全文


摘要

化学反应的高精度从头算势能面