(H2O)6的稳定结构及异构过程研究

车晓芳; 陈宏善

doi:10.7498/aps.60.043601

摘要

(H2O)6是形成三维立体结构的最小水分子团簇并具有能量较低的多个稳定异构体.本文利用从头计算方法研究了各稳定结构的异构化过程.(H2O)6的环状结构与最稳定结构的能量差0.31 eV为一个氢键的键能.水分子团簇的异构化是分子间氢键打开或重组的过程,不同异构体之间的转化每次只涉及一个氢键的打开或重组,异构化的能垒高度在0.07—0.21 eV之间.

关键词:

(H2O)6 is the smallest water cluster to form three-dimensional(3-D) structure, and there exist a few low-energy isomers. The stability of the isomers and the isomerization process are studied by ab initio calculations. The difference in energy between the ring structure and the most stable prism is 0.31 eV, which is the energy of one hydrogen bond. The isomerization process of water clusters corresponds to the breaking and/or the reforming of hydrogen bonds. For (H2O)6, the isomerization among the low-energy structures involves the breaking or the reforming of only one hydrogen bond, and the energy barriers separating the isomers range from 0.07—0.21 eV.

Keywords:

作者及机构信息

1.
西北师范大学物理与电子工程学院,兰州 730070

基金项目: 国家自然科学基金(批准号:20873102),西北师范大学科技创新工程 (批准号:03-62) 资助的课题.

Authors and contacts

1.
College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, China

参考文献

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[44]	Wu Z M, Wang X Q, Yang Y Y 2007 Chin. Phys. 16 405

施引文献

[1]	Hartke B 2002 Angew. Chem., Int. Ed. 41 1468
[2]	Dethlefs K M, Hobza P 2000 Chem. Rev. 100 143
[3]	Yang P, Ye Z L, Jiang G U, Li Z, Ding C F, Hou H Q 2009 Acta Chim. Sin. 17 2031 (in Chinese) [杨鹏、叶招莲、蒋公羽、李周、丁传凡、侯惠奇 2009 化学学报 17 2031]
[4]	Wales D J, Hodges M P, 1998 Chem. Phys. Lett. 286 65
[5]	Day P N, Pachter R, Gordon M S, Merrill G N 2000 J. Chem. Phys. 112 2063
[6]	Qian P, Yang Z Z 2006 Sci. Chin. B 36 284 (in Chinese) [钱萍、杨忠志 2006 中国科学B辑 36 284]
[7]	Zhang S L, Chen H S, Song Y, Yin Y H 2007 Acta Phys. Sin. 56 2523 (in Chinese) [张素玲、陈宏善、宋燕、尹跃洪 2007 物理学报 56 2523]
[8]	James T, Wale D J, Rojas J H 2005 Chem. Phys. Lett. 415 302
[9]	Bandow B, Hartke B 2006 J. Phys. Chem. A 110 5809
[10]	Lee C, Chen H, Fitzgerald G 1995 J. Chem. Phys. 102 1266
[11]	Gregory J K, Clary D C 1996 J. Phys. Chem. 100 18014
[12]	Kim J, Kim K S 1998 J. Chem. Phys. 109 5886
[13]	Pedulla J M, Kim K, Jordan K D 1998 Chem. Phys. Lett. 291 78
[14]	Lee H M, Suh S B, Lee J Y, Tarakeshwar P, Kim K S 2000 J. Chem. Phys. 112 9759
[15]	Guimares F F, Belchior J C, Johnston R L, Robert C 2002 J. Chem. Phys.116 8327
[16]	Maheshwary S, Patel N, Sathyamurthy N, Kulkarni A D, Gadre S R 2001 J. Phys. Chem. A 105 10525
[17]	Fanourgakis G S, Apra E, Xantheas S S 2004 J. Chem. Phys. 121 2655
[18]	Li Z G, Mang C Y, Wu K C 2010 Chin. Phys. B 19 043601
[19]	Lagutschenkov A, Fanourgakis G S, Schatteburg G N, Xantheas S S 2005 J. Chem. Phys. 122 194310
[20]	Bulusu S, Yoo S, Apra E, Xantheas S S, Zeng X C 2006 J. Phys. Chem. A 110 11781
[21]	Pugliano N, Saykally R J 1992 Science 257 1937
[22]	Pribble R N, Zwier T S 1994 Science 265 75
[23]	Huisken F, Kaloudis M, Kulcke A 1996 J. Chem. Phys. 104 17
[24]	Cruzan J D, Braly L B, Liu K, Brown M G, Loeser J G, Saykally R J 1996 Science 271 59
[25]	Cruzan J D, Braly L B, Liu K, Brown M G, Loeser J G, Saykally R J 1997 J. Phys. Chem. A 101 9022
[26]	Kim K, Jordan K D, Zwier T S 1994 J. Am. Chem. Soc. 116 11568
[27]	Liu K, Brown M G, Carter C, Saykally R J, Gregory J K, Clary D C 1996 Nature 381 501
[28]	Liu K, Brown M G, Cruzan J D, Saykally R J 1997 J. Phys. Chem. A 101 8995
[29]	Nauta K, Miller R E 2000 Scienc 287 293
[30]	Brudermann J, Melzer M, Buck U, Kazimirski J K, Sadlej J, Bush V 1999 J. Chem. Phys. 110 10649
[31]	Gruenloh C J, Carney J R, Arrington C A, Zwier T S, Fredericks S Y, Jordan K D 1997 Science 276 1678
[32]	Buck U, Ettischer I, Melzer M, Buch V, Sadlej V 1998 Phys. Rev. Lett. 80 2578
[33]	Blanton W B, Wylie S W G, Clark G R, Jordan K D, Wood J T, Geiser U, Collins T 1999 J. Am. Chem. Soc. 121 3551
[34]	Pedulla J M, Jordan K D 1998 Chem. Phys. 239 593
[35]	Tharrington A N, Jordan K D 2003 J. Phys. Chem. A 107 7380
[36]	Vegiri A, Farantos S C 1993 J. Chem. Phys. 98 4059
[37]	Guevenc Z B, Anderson M A 1996 Z. Phys. D: At., Mol. Clusters 36 171
[38]	Rodriguez J, Laria D, Marceca E J, Estrin D A 1999 J. Chem. Phys. 110 9039
[39]	Becke A D 1993 J. Chem. Phys. 98 5648
[40]	Vosko S H, Wilk L, Nusair M 1980 Can. J. Phys. 58 1200
[41]	Lee C, Yang W, Parr R G 1988 Phys. Rev. B 37 785
[42]	Frisch M J, Trucks G W, Schlegel H B 2004 Gaussian, Inc., Wallingford CT
[43]	Zhang L, Li W, Wang S Q 2010 Chin. Phys. B 19 073601
[44]	Wu Z M, Wang X Q, Yang Y Y 2007 Chin. Phys. 16 405

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