Citation: TU Zhe-Yan, WANG Wen-Liang. Coupled-Cluster Theoretical Study of Structures and Spectroscopic Constants of Dimers Zn₂ and Cd₂ with Spin-Orbit Coupling[J]. Acta Physico-Chimica Sinica, ;2015, 31(6): 1054-1058. doi: 10.3866/PKU.WHXB201503261 shu

Coupled-Cluster Theoretical Study of Structures and Spectroscopic Constants of Dimers Zn₂ and Cd₂ with Spin-Orbit Coupling

TU Zhe-Yan ^1,2, ,
WANG Wen-Liang ¹

1.
1 Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi'an 710062, P. R. China;
2 School of Science, Xi'an Polytechnic University, Xi'an 710048, P. R. China

Received Date: 14 November 2014
Available Online: 26 March 2015
Fund Project: 西安工程大学博士科研启动基金(BS1211) (BS1211)陕西省教育厅专项科研计划项目(2013JK0679)资助 (2013JK0679)

The structures and spectroscopic constants of Zn₂ and Cd₂ were studied using the coupled-cluster theory with spin-orbit coupling based on the two-component relativistic effective core potential and matched basis sets aug-cc-pvnz-pp (n=Q, 5), combining complete basis set extrapolation of the electronic correlation energy and fourth-order polynomial fitting technique. Spin-orbit coupling was included in the post-Hartree-Fock procedure, i.e., in the coupled-cluster iteration, to obtain more reasonable results, although the spin-orbit coupling effect observed in Zn₂ and Cd₂ is not visible as it is in Hg₂. Our theoretical results agree well with the latest experimental values and other groups' theoretical results, and will be helpful in understanding the spectral characteristics of these two dimers.
- Spectroscopic constant,
- Spin-orbit coupling,
- Dimer,
- Coupled-cluster theory
1. [1]
  
  (1) Pyykko, P. Chem. Rev. 1988, 88, 563. doi: 10.1021/cr00085a006
2. [2]
  (2) Bartlett, R. J.; Musial, M. Rev. Mod. Phys. 2007, 79, 291. doi: 10.1103/RevModPhys.79.291
3. [3]
  (3) Liu, W.; VanWullen, C. J. Chem. Phys. 1999, 110, 3730. doi: 10.1063/1.478237
4. [4]
  (4) Wang, F.; Gauss, J.; vanWullen, C. J. Chem. Phys. 2008, 129, 064113. doi: 10.1063/1.2968136
5. [5]
  (5) Christiansen, O.; Hattig, C.; Gauss, J. J. Chem. Phys. 1998, 109, 4745. doi: 10.1063/1.477086
6. [6]
  (6) Yu, M.; Dolg, M. Chemical Physics Letters 1997, 273, 329. doi: 10.1016/S0009-2614(97)00609-X
7. [7]
  (7) Schautz, F.; Flad, H. J.; Dolg, M. Theoretical Chemistry Accounts 1998, 99, 231. doi: 10.1007/s002140050331
8. [8]
  (8) Strojecki, M.; Ruszczak, M.; ?ukomski, M.; Koperski, J. Chemical Physics 2007, 340, 171. doi: 10.1016/j.chemphys.2007.08.016
9. [9]
  (9) Strojecki, M.; Ruszczak, M.; Kro?nicki, M.; ?ukomski, M.; Koperski, J. Chemical Physics 2006, 327, 229. doi: 10.1016/j.chemphys.2006.04.008
10. [10]
  (10) Wei, L. M.; Li, P.; Qiao, L.W.; Tang, K. T. J. Chem. Phys. 2013, 139, 154306. doi: 10.1063/1.4824889
11. [11]
  (11) Bucinsky, L.; Biskupic, S.; Ilcin, M.; Lukes, V.; Laurinc, V. Journal of Computational Chemistry 2009, 30, 65. doi: 10.1002/jcc.v30:1
12. [12]
  (12) Pahl, E.; Figgen, D.; Borschevsky, A.; Peterson, K. A.; Schwerdtfeger, P. Theoretical Chemistry Accounts 2011, 129, 651. doi: 10.1007/s00214-011-0912-1
13. [13]
  (13) Bera, N. C.; Das, A. K. Chemical Physics Letters 2007, 437, 257. doi: 10.1016/j.cplett.2007.02.010
14. [14]
  (14) Bender, C. F.; Rescigno, T. N.; Schaefer, H. F., III; Orel, A. E. J. Chem. Phys. 1979, 71, 1122. doi: 10.1063/1.438456
15. [15]
  (15) Takewaki, H.; Tomonari, M.; Nakamura, T. J. Chem. Phys. 1985, 82, 5608. doi: 10.1063/1.448596
16. [16]
  (16) Czuchaj, E.; Rebentrost, F.; Stoll, H.; Preuss, H. Chemical Physics Letters 1996, 255, 203. doi: 10.1016/0009-2614(96)00336-3
17. [17]
  (17) Ellingsen, K.; Saue, T.; Pouchan, C.; Gropen, O. Chemical Physics 2005, 311, 35. doi: 10.1016/j.chemphys.2004.09.038
18. [18]
  (18) Hay, P. J.; Dunning, T. H., Jr.; Raffenetti, R. C. J. Chem. Phys. 1976, 65, 2679. doi: 10.1063/1.433411
19. [19]
  (19) Figgen, D.; Rauhut, G.; Dolg, M.; Stoll, H. Chemical Physics 2005, 311, 227. doi: 10.1016/j.chemphys.2004.10.005
20. [20]
  (20) Kullie, O. Journal of Atomic, Molecular, and Optical Physics 2012, 2012, 361974. doi: 10.1155/2012/361947
21. [21]
  (21) Kullie, O. Chemical Physics 2013, 415, 112. doi: 10.1016/j.chemphys.2012.12.020
22. [22]
  (22) Stanton, J. F.; Gauss, J.; Watts, J. D.; Bartlett, R. J. J. Chem. Phys. 1991, 94, 4334. doi: 10.1063/1.460620
23. [23]
  (23) Kucharski, S. A.; Bartlett, R. J. J. Chem. Phys. 1992, 97, 4282. doi: 10.1063/1.463930
24. [24]
  (24) Raghavachari, K.; Trucks, G.W.; Pople, J. A.; Head- rdon, M. Chemical Physics Letters 1989, 157, 479. doi: 10.1016/S0009-2614(89)87395-6
25. [25]
  (25) Watts, J. D.; Gauss, J.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 8718. doi: 10.1063/1.464480
26. [26]
  (26) CFOUR, a quantum chemical program package written by Stanton, J. F.; Gauss, J.; Harding, M. E.; Szalay, P. G. with contributions from Auer, A. A.; Bartlett, R. J.; Benedikt, U.; Berger, C.; Bernholdt, D. E.; Bomble, Y. J.; Cheng, L.; Christiansen, O.; Heckert, M.; Heun, O.; Huber, C.; Jagau, T. C.; Jonsson, D.; Jusélius, J.; Klein, K.; Lauderdale, W. J.; Matthews, D. A.; Metzroth, T.; Mück, L. A.; O'Neill, D. P.; Price, D. R.; Prochnow, E.; Puzzarini, C.; Ruud, K.; Schiffmann, F.; Schwalbach, W.; Simmons, C.; Stopkowicz, S.; Tajti, A.; Vázquez, J.; Wang, F.; Watts, J. D. and the integral packages MOLECULE (Almlöf, J.; Taylor, P. R.), PROPS (Taylor, P. R.), ABACUS (Helgaker, T.; Jensen, H. J. A.; Jørgensen, P.; Olsen, J.), and ECP routines by Mitin, A. V.; van Wüllen, C. For the current version, see http://www.cfour.de.
27. [27]
  (27) Tu, Z. Y.; Yang, D. D.; Wang, F.; Guo, J.W. J. Chem. Phys. 2011, 135, 034115. doi: 10.1063/1.3611052
28. [28]
  (28) Peterson, K. A.; Puzzarini, C. Theoretical Chemistry Accounts 2005, 114, 283. doi: 10.1007/s00214-005-0681-9
29. [29]
  (29) Yang, D. D.; Wang, F. Theoretical Chemistry Accounts 2012, 131, 1117. doi: 10.1007/s00214-012-1117-y
30. [30]
  (30) Strojecki, M.; Kro?nicki, M.; Z da, P.; Koperski, J. Chemical Physics Letters 2010, 489, 20. doi: 10.1016/j.cplett.2010.02.039
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Coupled-Cluster Theoretical Study of Structures and Spectroscopic Constants of Dimers Zn2 and Cd2 with Spin-Orbit Coupling

南开大学师唯/华北电力大学（保定）刘景维：二维配位聚合物中有序的亲锂冠醚位点用于无枝晶锂沉积

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通讯作者: 陈斌, bchen63@163.com

Coupled-Cluster Theoretical Study of Structures and Spectroscopic Constants of Dimers Zn₂ and Cd₂ with Spin-Orbit Coupling