Electronic states and pseudo Jahn-Teller distortion of heavy metal-monobenzene complexes: M(C 6H 6) (M = Y, La, and Lu)

Journal of Chemical Physics

Volumn 136, Issue 13, 2012, Pages

  Liu, Yang ^a,b   Kumari, Sudesh ^a   Roudjane, Mourad ^a   Li, Shenggang ^a,c   Yang, Dong Sheng ^a  

^a UNIVERSITY OF KENTUCKY   (United States)

^b HARBIN INSTITUTE OF TECHNOLOGY   (China)

^c SHANGHAI ADVANCED RESEARCH INSTITUTE   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; ADIABATIC IONIZATION ENERGIES; BENZENE RING; COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELDS; COUPLED CLUSTERS; ION COMPLEXES; JAHN-TELLER INTERACTIONS; LASER-VAPORIZATION; METAL COORDINATION; PERTURBATIVE TRIPLE EXCITATIONS; PULSED-FIELD IONIZATION; SECOND ORDERS; SPECTROSCOPIC BEHAVIOR; SPECTROSCOPIC MEASUREMENTS; STRETCHING FREQUENCY; SUPERSONIC MOLECULAR BEAM; THEORETICAL CALCULATIONS; ZERO ELECTRON KINETIC ENERGIES;

BENZENE; COMPLEXATION; DEFORMATION; ELECTRONIC STATES; HEAVY METALS; ISOMERS; JAHN-TELLER EFFECT; YTTRIUM;

LANTHANUM;

EID: 84861715694     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3700085     Document Type: Article

References (65)

1. C.-H. Jun, Chem. Soc. Rev. 33, 610 (2004). 10.1039/b308864m
2. W. D. Jones and F. J. Feher, J. Am. Chem. Soc 104, 4240 (1982). 10.1021/ja00379a031
3. W. D. Jones and F. J. Feher, J. Am. Chem. Soc 106, 1650 (1984). 10.1021/ja00318a018
4. E. L. Muetterties and J. R. Bleeke, Acc. Chem. Res. 12, 324 (1979). 10.1021/ar50141a004
5. J. R. Bleeke and E. L. Muetterties, J. Am. Chem. Soc 103, 556 (1981). 10.1021/ja00393a011
6. B. D. Steffey, R. W. Chesnut, J. L. Kerschner, P. J. Pellechia, P. E. Fanwick, and I. P. Rothwell, J. Am. Chem. Soc. 111, 378 (1989). 10.1021/ja00183a064
7. M. A. Duncan, Int. J. Mass Spectrom. 272 (2-3), 99 (2008). 10.1016/j.ijms.2008.01.010
8. D.-S. Yang, J. Phys. Chem. Lett. 2, 25 (2011). 10.1021/jz101550d
9. R. Pandey, B. K. Rao, P. Jena, and M. A. Blanco, J. Am. Chem. Soc. 123, 3799 (2001). 10.1021/ja0035452
10. S. Kambalapalli and J. V. Ortiz, J. Phys. Chem. A 108 (15), 2988 (2004). 10.1021/jp0312060
11. G. Hong, F. Schautz, and M. Dolg, J. Am. Chem. Soc 121, 1502 (1999). 10.1021/ja9830400
12. G. Hong, M. Dolg, and L. Li, Int. J. Quantum. Chem. 80, 201 (2000). 10.1002/1097-461X(2000)80:2201::AID-QUA14>3.0.CO;2-7
13. F. Rabilloud, D. Rayane, A. R. Allouche, R. Antoine, M. Aubert-Frécon, M. Broyer, I. Compagnon, and P. Dugourd, J. Phys. Chem. A 107 (51), 11347 (2003). 10.1021/jp035403a
14. F. Rabilloud, J. Chem. Phys. 122 (13), 134303 (2005). 10.1063/1.1867434
15. J. T. Lyon and L. Andrews, J. Phys. Chem. A 110, 7806 (2006). 10.1021/jp061242+
16. A. Ouhlal, A. Selmani, and A. Yelon, Chem. Phys. Lett. 243 (3-4), 269 (1995). 10.1016/0009-2614(95)00834-Q
17. T. Kurikawa, H. Takeda, M. Hirano, K. Judai, T. Arita, S. Nagao, A. Nakajima, and K. Kaya, Organometallics 18 (8), 1430 (1999). 10.1021/om9807349
18. R. Pandey, B. K. Rao, P. Jena, and J. M. Newsam, Chem. Phys. Lett. 321 (1-2), 142 (2000). 10.1016/S0009-2614(00)00287-6
19. P. Chaquin, D. Costa, C. Lepetit, and M. Che, J. Phys. Chem. A 105 (18), 4541 (2001). 10.1021/jp004278p
20. K. Imura, H. Ohoyama, and T. Kasai, Chem. Phys. Lett. 369 (1-2), 55 (2003). 10.1016/S0009-2614(02)01968-1
21. W. J. Zheng, J. M. Nilles, O. C. Thomas, and K. H. Bowen, Chem. Phys. Lett. 401 (1-3), 266 (2005). 10.1016/j.cplett.2004.08.149
22. H. Li, C. Li, H. Fan, and J. Yang, J. Mol. Struct.: THEOCHEM 952 (1-3), 67 (2010). 10.1016/j.theochem.2010.04.023
23. A. K. Kandalam, B. K. Rao, P. Jena, and R. Pandey, J. Chem. Phys. 120 (22), 10414 (2004). 10.1063/1.1738632
24. J. T. Lyon and L. Andrews, J. Phys. Chem. A 109, 431 (2005). 10.1021/jp046014z
25. P. Weis, P. R. Kemper, and M. T. Bowers, J. Phys. Chem. A 101 (44), 8207 (1997). 10.1021/jp9717249
26. S. J. Klippenstein and C. N. Yang, Int. J. Mass Spectrom. 201 (1-3), 253 (2000). 10.1016/S1387-3806(00)00221-9
27. C. W. Bauschlicher, H. Partridge, and S. R. Langhoff, J. Phys. Chem. 96, 3273 (1992). 10.1021/j100187a018
28. C. N. Yang and S. J. Klippenstein, J. Phys. Chem. A 103 (8), 1094 (1999). 10.1021/jp9835770
29. S. R. Miller, T. P. Marcy, E. L. Millam, and D. G. Leopold, J. Am. Chem. Soc. 129 (12), 3482 (2007). 10.1021/ja068568g
30. B. R. Sohnlein, S. Li, and D.-S. Yang, J. Chem. Phys. 123 (21), 214306 (2005). 10.1063/1.2131867
31. T. D. Jaeger, D. van Heijnsbergen, S. J. Klippenstein, G. von Helden, G. Meijer, and M. A. Duncan, J. Am. Chem. Soc. 126, 10981 (2004). 10.1021/ja0477165
32. D.-S. Yang, Sci. China, Ser. B: Chem. 54 (12), 1831 (2011). 10.1007/s11426-011-4410-z
33. C. H. Zhang, S. A. Krasnokutski, B. Zhang, and D. S. Yang, J. Chem. Phys. 131 (5), 054303 (2009). 10.1063/1.3194294
34. J. S. Lee, Y. X. Lei, S. Kumari, and D. S. Yang, J. Phys. Chem. A 114 (34), 9136 (2010). 10.1021/jp105672b
35. J. S. Lee, Y. X. Lei, and D. S. Yang, J. Phys. Chem. A 115 (24), 6509 (2011). 10.1021/jp202666u
36. M. Roudjane, S. Kumari, and D.-S. Yang, J. Phys. Chem. A 116, 839 (2012). 10.1021/jp208798h
37. B. R. Sohnlein, S. G. Li, J. F. Fuller, and D. S. Yang, J. Chem. Phys. 123 (1), 014318 (2005). 10.1063/1.1948389
38. D. Proch and T. Trickl, Rev. Sci. Instrum. 60, 713 (1989). 10.1063/1.1141006
39. C. E. Moore, Atomic Energy Levels (National Bureau of Standards, Washington, DC, 1971).
40. M. Head-Gordon, J. A. Pople, and M. J. Frisch, Chem. Phys. Lett. 153, 503 (1988). 10.1016/0009-2614(88)85250-3
41. J. Cizek, in Advances in Chemical Physics, edited by, P. C. Hariharan, (Wiley Interscience, New York, 1969), Vol. 14, p. 35.
42. J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987). 10.1063/1.453520
43. D. Andrae, U. Häuermann, M. Dolg, H. Stoll, and H. Preu, Theor. Chem. Acc. 77 (2), 123 (1990). 10.1007/BF01114537
44. X. Cao and M. Dolg, J. Chem. Phys. 115 (16), 7348 (2001). 10.1063/1.1406535
45. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72 (1), 650 (1980). 10.1063/1.438955
46. D. Feller, J. Comput. Chem. 17 (13), 1571 (1996). 10.1002/(SICI)1096- 987X(199610)17:131571::AID-JCC9>3.0.CO;2-P
47. K. L. Schuchardt, B. T. Didier, T. Elsethagen, L. Sun, V. Gurumoorthi, J. Chase, J. Li, and T. L. Windus, J. Chem. Inf. Model. 47 (3), 1045 (2007). 10.1021/ci600510j
48. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, Revision A.1 Gaussian, Inc., Wallingford, CT, 2009.
49. Y. Zhao and D. G. Truhlar, Chem. Phys. Lett. 502 (1-3), 1 (2011). 10.1016/j.cplett.2010.11.060
50. D. R. Lide, CRC Handbook of Chemistry and Physics, 88th ed. (CRC, Boca Raton, 2008).
51. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985). 10.1063/1.448627
52. H.-J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schutz, MOLPRO, version 2010.1, a package of ab initio programs, 2010, see http://www.molpro. net.
53. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 109 (29), 6575 (2005). 10.1021/jp0581126
54. M. Reiher and A. Wolf, J. Chem. Phys. 121 (22), 10945 (2004). 10.1063/1.1818681
55. M. Reiher and A. Wolf, J. Chem. Phys. 121 (5), 2037 (2004). 10.1063/1.1768160
56. D. S. Yang, M. Z. Zgierski, D. M. Rayner, P. A. Hackett, A. Martinez, D. R. Salahub, P. N. Roy, and T. Carrington, J. Chem. Phys. 103 (13), 5335 (1995). 10.1063/1.470568
57. A. Berces, M. Z. Zgierski, and D.-S. Yang, Computational Molecular Spectroscopy (Wiley, New York, 2000).
58. S. Li, University of Kentucky, 2004.
59. F. Duschinsky, Acta Physicochim. URSS 7 (4), 551 (1937).
60. J. S. Lee, Y. Lei, S. Kumari, and D.-S. Yang, J. Chem. Phys. 131, 104304 (2009). 10.1063/1.3224127
61. J. F. Fuller, S. G. Li, B. R. Sohnlein, G. K. Rothschopf, and D. S. Yang, Chem. Phys. Lett. 366 (1-2), 141 (2002). 10.1016/S0009-2614(02)01556-7
62. See http://www.nist.gov/pml/data/asd.cfm for atomic spectra database.
63. H. Köppel, I. Bâldea, and P. G. Szalay, in Advances in Quantum Chemistry (Academic, 2003), Vol. 44, p. 199.
64. I. B. Bersuker, The Jahn-Teller Effect (Cambridge University Press, Cambridge, 2006).
65. Y. Liu, I. B. Bersuker, W. Zou, and J. E. Boggs, J. Chem. Theory Comput. 5 (10), 2679 (2009). 10.1021/ct9002515