Citation: CAO Zhan-Li, WANG Zhi-Fan, YANG Ming-Li, WANG Fan. Theory Studies on Low-Lying States of Lead Chalcogenide Cations[J]. Acta Physico-Chimica Sinica, ;2014, 30(3): 431-438. doi: 10.3866/PKU.WHXB201401023 shu

Theory Studies on Low-Lying States of Lead Chalcogenide Cations

1.
1 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, P. R. China;
2 College of Chemistry, Sichuan University, Chengdu 610065, P. R. China

Received Date: 2 December 2013
Available Online: 2 January 2014
Fund Project: 国家自然科学基金(21273155)资助项目 (21273155)

In this work, we investigate the low-lying states of PbS, PbSe, and PbTe cations based on a recently developed equation-of-motion coupled-cluster approach for ionization potentials (EOMIP-CC) with spin-orbit coupling (SOC) at the CCSD level. Equilibrium bond lengths, harmonic frequencies as well as vertical and adiabatic ionization energies are calculated with EOMIP-SOC-CCSD and reasonable agreement with available experimental data is achieved. The contribution of triples is estimated by comparing results at the CCSD(T) level with those from EOMIP-CCSD when SOC is neglected. Better agreement with experimental data can be obtained if the contribution of triples is included. According to our results, the splitting between ²Π state is larger in PbTe⁺ than that in PbS⁺ and PbSe⁺, while coupling between ²Π_1/2 and ²Σ_1/2 owing to SOC is more significant in PbS⁺ and PbSe⁺. This is because the energy difference between ²Π and ²Σ⁺ states of PbTe⁺ is larger than that in PbS⁺ and PbSe⁺ and the SOC matrix element between ²Π_1/2 and ²Σ_1/2 states in PbTe⁺ is only half those in PbS⁺ and PbSe⁺. The present work presents new estimates on properties of these low-lying states and could serve as new references for future experiments.
- Spin-orbit coupling,
- Equation-of-motion coupled-cluster approach,
- Ionization energy,
- Lead chalcogenide
1. [1]
  
  (1) Cao, C. F.;Wu, H. Z.; Si, J. X.; Xu, T. N.; Chen, J.; Shen,W. Z. Acta Phys. Sin. 2006, 55, 2021. [曹春芳, 吴惠桢, 斯剑霄, 徐天宁, 陈静, 沈文忠. 物理学报, 2006, 55, 2021.]
2. [2]
  (2) Lipovskii, A.; Kolobkova, E.; Petrikov, V.; Kang, I.; Olkhovets, A.; Krauss, T.; Thomas, M.; Silcox, J.;Wise, F.; Shen, Q. Appl. Phys. Lett. 1997, 71, 3406. doi: 10.1063/1.120349
3. [3]
  (3) Feit, Z.; McDonald, M.;Woods, R.; Archambault, V.; Mak, P. Appl. Phys. Lett. 1996, 68, 738. doi: 10.1063/1.116726
4. [4]
  (4) Krauss, T. D.;Wise, F.W.; Tanner, D. B. Phys. Rev. Lett. 1996, 76, 1376. doi: 10.1103/PhysRevLett.76.1376
5. [5]
  (5) Schwarzl, T.; Heib,W.; Springholz, G. Appl. Phys. Lett. 1999, 75, 1246. doi: 10.1063/1.124656
6. [6]
  (6) Giuliano, B. M.; Bizzocchi, L.; Cooke, S.; Banser, D.; Hess, M.; Fritzsche, J.; Grabow, J. U. Phys. Chem. Chem. Phys. 2008, 10, 2078. doi: 10.1039/b716896a
7. [7]
  (7) Troparevsky, M. C.; Chelikowsky, J. R. J. Chem. Phys. 2001, 114, 943. doi: 10.1063/1.1329126
8. [8]
  (8) Karamanis, P.; Maroulis, G.; Pouchan, C. J. Chem. Phys. 2006, 124, 071101. doi: 10.1063/1.2173236
9. [9]
  (9) Wang, J.; Ma, L.; Zhao, J.; Jackson, K. A. J. Chem. Phys. 2009, 130, 214307. doi: 10.1063/1.3147519
10. [10]
  (10) Sanville, E.; Burnin, A.; BelBruno, J. J. J. Phys. Chem. A 2006, 110, 2378. doi: 10.1021/jp056218v
11. [11]
  (11) Zeng, H.; Schelly, Z. A.; Ueno-Noto, K.; Marynick, D. S. J. Phys. Chem. A 2005, 109, 1616. doi: 10.1021/jp040457l
12. [12]
  (12) He, J.; Liu, C.; Li, F.; Sa, R.;Wu, K. Chem. Phys. Lett. 2008, 457, 163. doi: 10.1016/j.cplett.2008.03.085
13. [13]
  (13) Koirala, P.; Kiran, B.; Kandalam, A. K.; Fancher, C. A.; de Clercq, H. L.; Li, X.; Bowen, K. H. J. Chem. Phys. 2011, 135, 134311. doi: 10.1063/1.3635406
14. [14]
  (14) Zeng, Q.; Shi, J.; Jiang, G.; Yang, M.;Wang, F.; Chen, J. J. Chem. Phys. 2013, 139, 094305. doi: 10.1063/1.4819695
15. [15]
  (15) Hummer, K.; Grüneis, A.; Kresse, G. Phys. Rev. B 2007, 75, 195211. doi: 10.1103/PhysRevB.75.195211
16. [16]
  (16) Albanesi, E. A.; Okoye, C.; Rodriguez, C. M. I.; Blanca, E. L. P. Y.; Petukhov, A. G. Phys. Rev. B 2000, 61, 16589. doi: 10.1103/PhysRevB.61.16589
17. [17]
  (17) Bartnik, A.; Efros, A. L.; Koh,W. K.; Murray, C.;Wise, F. Phys. Rev. B 2010, 82, 195313. doi: 10.1103/PhysRevB.82.195313
18. [18]
  (18) Isborn, C. M.; Kilina, S. V.; Li, X.; Prezhdo, O. V. J. Phys. Chem. C 2008, 112, 18291. doi: 10.1021/jp807283j
19. [19]
  (19) Kamisaka, H.; Kilina, S. V.; Yamashita, K.; Prezhdo, O. V. J. Phys. Chem. C 2008, 112, 7800. doi: 10.1021/jp710435q
20. [20]
  (20) Dolg, M.; Cao, X. Chem. Rev. 2011, 112, 403.
21. [21]
  (21) Schwerdtfeger, P. ChemPhysChem 2011, 12, 3143. doi: 10.1002/cphc.201100387
22. [22]
  (22) Balasubramanian, K. J. Phys. Chem. 1984, 88, 5759. doi: 10.1021/j150667a059
23. [23]
  (23) Wang, L. S.; Niu, B.; Lee, Y. T.; Shirley, D.; Balasubramanian, K. J. Chem. Phys. 1990, 92, 899. doi: 10.1063/1.458124
24. [24]
  (24) Jalbout, A. F.; Li, X. H.; Abou-Rachid, H. Int. J. Quantum Chem. 2007, 107, 522.
25. [25]
  (25) Gauss, J. Encyclopedia of Computational Chemistry; Schleyer, P. V. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollmann, P. A., Schaefer, H. F., Schreiner, P. R., Eds.;Wiley and Sons: New York, 1998; p 615.
26. [26]
  (26) Bartlett, R. J.; MusiaB, M.Rev. Mod. Phys. 2007, 79, 291. doi: 10.1103/RevModPhys.79.291
27. [27]
  (27) Raghavachari, K.; Trucks, G.W.; Pople, J. A.; Head- rdon, M. Chem. Phys. Lett. 1989, 157, 479. doi: 10.1016/S0009-2614(89)87395-6
28. [28]
  (28) Tu, Z.;Wang, F.; Li, X. J. Chem. Phys. 2012, 136, 174102. doi: 10.1063/1.4704894
29. [29]
  (29) Stanton, J. F.; Gauss, J. J. Chem. Phys. 1994, 101, 8938. doi: 10.1063/1.468022
30. [30]
  (30) Wang, F.; Gauss, J.; van Wüllen, C. J. Chem. Phys. 2008, 129, 064113. doi: 10.1063/1.2968136
31. [31]
  (31) Kim, I.; Park, Y. C.; Kim, H.; Lee, Y. S. Chem. Phys. 2012, 395, 115. doi: 10.1016/j.chemphys.2011.05.002
32. [32]
  (32) Stanton, J. F.; Gauss, J. J. Chem. Phys. 1999, 111, 8785. doi: 10.1063/1.479673
33. [33]
  (33) Manohar, P. U.; Stanton, J. F.; Krylov, A. I. J. Chem. Phys. 2009, 131, 114112. doi: 10.1063/1.3231133
34. [34]
  (34) Purvis, G. D., III; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910. doi: 10.1063/1.443164
35. [35]
  (35) Tu, Z.; Yang, D. D.;Wang, F.; Guo, J. J. Chem. Phys. 2011, 135, 034115. doi: 10.1063/1.3611052
36. [36]
  (36) Wang, F.; Gauss, J. J. Chem. Phys. 2008, 129, 174110. doi: 10.1063/1.3000010
37. [37]
  (37) Wang, F.; Gauss, J. J. Chem. Phys. 2009, 131, 164113. doi: 10.1063/1.3245954
38. [38]
  (38) Stanton, J. F.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 7029. doi: 10.1063/1.464746
39. [39]
  (39) Yang, C. Y.; Rabii, S. J. Chem. Phys. 1978, 69, 2497. doi: 10.1063/1.436891
40. [40]
  (40) Peterson, K. A.; Figgen, D.; ll, E.; Stoll, H.; Dolg, M. J. Chem. Phys. 2003, 119, 11113. doi: 10.1063/1.1622924
41. [41]
  (41) Metz, B.; Stoll, H.; Dolg, M. J. Chem. Phys. 2000, 113, 2563. doi: 10.1063/1.1305880
42. [42]
  (42) Armbruster, M. K.; Klopper,W.;Weigend, F. Phys. Chem. Chem. Phys. 2006, 8, 4862. doi: 10.1039/b610211e
43. [43]
  (43) 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.;C hristiansen, 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.;P rice, D. R.; Prochnow, E.; Puzzarini, C.; Ruud, K.; Schiffmann, F.; Schwalbach,W.; Stopkowicz, S.; Tajti, A.; Vázquez, J.;Wang, F.;Watts, J. D. and the integral packagesM OLECULE (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., CFOUR, Version1.2; For the current version, see http://www.cfour.de.
44. [44]
  (44) Huber, K. P.; Herzberg, G. Spectroscopic Constants of Diatomics, 1st ed.; Van Nostrand Reinhold Company: New York, 1979; pp 528-530.
45. [45]
  (45) Liang, Y. N.;Wang, F.; Guo, J. J. Chem. Phys. 2013, 138, 094319. doi: 10.1063/1.4792435
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