Spinorbit and electron correlation effects on the structure of EF (E = I, At, and Element 117)

Journal of Physical Chemistry B

Volumn 112, Issue 50, 2008, Pages 16021-16029

  Kim, Hyoseok ^a   Choi, Yoon Jeong ^a   Lee, Yoon Sup ^a  

^a Korea Advanced Institute of Science and Technology (KAIST)   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION DETECTORS; CORRELATION METHODS; DENSITY FUNCTIONAL THEORY; ELECTRON CORRELATIONS; ELECTRON DENSITY MEASUREMENT; ELECTRONS; FLOW INTERACTIONS; FLUORINE COMPOUNDS; MOLECULES; ORBITS; PROBABILITY DENSITY FUNCTION; SULFUR COMPOUNDS;

DFT CALCULATIONS; DFT LEVELS; ELECTRON CORRELATION CONTRIBUTIONS; ELECTRON CORRELATION EFFECTS; GLOBAL MINIMUMS; HF CALCULATIONS; HF LEVELS; LOCAL MINIMUMS; MINIMUM STRUCTURES; NONRELATIVISTIC; RELATIVISTIC EFFECTIVE CORE POTENTIALS; RELATIVISTIC EFFECTS; SADDLE POINTS; SPIN ORBITS; VIBRATIONAL FREQUENCIES;

SPIN DYNAMICS;

EID: 58149234204     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8056306     Document Type: Article

References (48)

1. Han, Y.-K.; Lee, Y. S. J. Phys. Chem. A 1999, 103, 1104.
2. Kendall, R. A.; Apra, E.; Bernholdt, D. E.; Bylaska, E. J.; Dupuis, M.; Fann, G. I.; Harrison, R. J.; Ju, J.; Nichols, J. A.; Nieplocha, J.; Straatsma, T. P.; Windus, T. L.; Wong, A. T. Comput. Phys. Commun. 2000, 128, 260.
3. Harrison, R. J.; Nichols, J. A.; Straatsma, T. P.; Dupuis, M.; Bylaska, E. J.; Fann, G. I.; Windus, T. L.; Apra, E.; Jong, W. d.; Hirata, S.; Hackler, M. T.; Anchell, J.; Bemholdt, D.; Borowski, P.; Clark, T.; Clerc, D.; Dachsel, H.; Deegan, M.; Dyall, K.; Elwood, D.; Fruchtl, H.; Glendening, E.; Gutowski, M.; Hirao, K.; Hess, A.; Jaffe, J.; Johnson, B.; Ju, J.; Kendall, R.; Kobayashi, R.; Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; Nakajima, T.; Nieplocha, J.; Niu, S.; Rosing, M.; Sandrone, G.; Stave, M.; Taylor, H.; Thomas, G.; Lenthe, J. v.; Wolinski, K.; Wong, A.; Zhang, Z. NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.1: Pacific Northwest National Laboratory: Richland, WA, 2002.
4. Bylaska, E. J.; Jong, W. A. d.; Kowalski, K.; Straatsma, T. P.; Valiev, M.; Wang, D.; Aprà, E.; Windus, T. L.; Hirata, S.; Hackler, M. T.; Zhao, Y.; Fan, P.-D.; Harrison, R. J.; Dupuis, M.; Smith, D. M. A.; Nieplocha, J.; Tipparaju, V.; Krishnan, M.; Auer, A. A.; Nooijen, M.; Brown, E.; Cisneros, G.; Fann, G. I.; Fruchtl, H.; Garza, J.; Hirao, K.; Kendall, R.; Nichols, J. A.; Tsemekhman, K.; Wolinski, K.; Anchell, J.; Bemholdt, D.; Borowski, P.; Clark, T.; Clerc, D.; Dachsel, H.; Deegan, M.; Dyall, K.; Elwood, D.; Glendening, E.; Gutowski, M.; Hess, A.; Jaffe, J.; Johnson, B.; Ju, J.; Kobayashi, R.; Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; Nakajima, T.; Niu, S.; Pollack, L.; Rosing, M.; Sandrone, G.; Stave, M.; Taylor, H.; Thomas, G.; Lenthe, J. v.; Wong, A.; Zhang, Z. NWChem, A Computational Chemistry Package for Parallel Computers, Version 5.0: Pacific Northwest National Laboratory: Richland, WA, 2006.
5. Choi, Y. J.; Lee, Y. S. J. Chem. Phys. 2003, 115, 3448.
6. Cho, W. K.; Choi, Y. J.; Lee, Y. S. Mol. Phys. 2005, 103, 2117.
7. Lee, H. S.; Cho, W. K.; Choi, Y. J.; Lee, Y. S. Chem. Phys. 2005, 311, 121.
8. Lee, M.; Kim, H.; Lee, Y. S.; Kim, M. S. Angew. Chem., Int. Ed. 2005, 44, 2929.
9. Lee, M.; Kim, H.; Lee, Y. S.; Kim, M. S. J. Chem. Phys. 2005, 122, 244319.
10. Lee, M.; Kim, H.; Lee, Y. S.; Kim, M. S. J. Chem. Phys. 2005, 123, 024310.
11. Gillespie, R. J.; Hargittai, I. The VSEPR Model of Molecular Geometry; Allyn and Bacon: Boston, 1991.
12. Gillespie, R. J.; Nyholm, R. S. Q. Rev. Chem. Soc. 1957, 11, 339.
13. Gillespie, R. J.; Robinson, E. A. Angew. Chem., Int. Ed. 1996, 35, 495.
14. Hirao, K.; Taketsugu, T. The Transition State, A Theoretical Approach; Kodansha: Tokyo, 1999.
15. Bersuker, I. B. The Jahn-Teller Effect and Vihronic Interactions in Modern Chemistry; Plenum: New York, 1984.
16. Bersuker, I. B.; Polinger, V. Z. Vibronic Interaction in Molecules and Crystals; Springer; New York, 1989.
17. Englman, R. Jahn-Teller Effect; Wiley: New York, 1972.
18. Öpik, U.; Pryce, M. H. L. Proc. R. Soc. 1957, A238, 425.
19. Bader, R. F. W. Mol. Phys. 1960, 3, 137.
20. Bader, R. F. W. Can. J. Chem. 1962, 40, 1164.
21. Pearson, R. G. J. Am. Chem. Soc. 1969, 91, 1252.
22. Pearson, R. G. Symmetry Rules for Chemical Reactions: John Wiley and Sons: New York, 1976.
23. Salem, L. Chem. Phys. Lett. 1969, 3, 99.
24. Burdett, J. K. Chem. Soc. Rev. 1978, 7, 507.
25. Schwerdtfeger, P. J. Phys. Chem. 1996, 103, 2968.
26. Bae, C.; Han, Y. K.; Lee, Y. S. J. Phys. Chem. A 2003, 107, 852.
27. Lee, Y. S.; Ermler, W. C.; Pitzer, K. S. J. Chem. Phys. 1977, 67, 5861.
28. Ermler, W. C.; Lee, Y. S.; Christiansen, P. A.; Pitzer, K. S. Chem. Phys. Lett. 1981, 81, 70.
29. Wildman, S. A.; DiLabio, G. A.; Christiansen, P. A. J. Chem. Phys. 1997, 107, 9975.
30. Christiansen, P. A. Private communication.
31. Nash, C. S.; Bursten, B. E.; Ermler, W. C. J. Chem. Phys. 1997, 106, 5133.
32. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
33. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
34. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
35. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
36. Adamo. C.; Barone, V. J. Chem. Phys. 1998, 110, 6158.
37. Ernzerhof, M.; Scuseria, G. E. J. Chem. Phys. 1999, 110, 5029.
38. Slater, J. C. Quantum Theory for Molecular and Solids. Vol. 4: The Self-Consistent Field for Molecular and Solids; McGraw-Hill: New York, 1974.
39. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys 1980, 58, 1200.
40. Becke, A. D. J. Chem. Phys. 1988, 88, 3098.
41. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
42. Tao, J.; Perdew, J. P.; Staroverov, V. N.; Scuseria, G. E. Phys. Rev. Lett. 2003, 91, 146401.
43. Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 6908.
44. Küchle, W.; Dolg, M.; Stoll, H.; Preuss, H. Mol. Phys. 1991, 74, V. N., 1245.
45. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farias, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98. revision A.6; Gaussian, Inc.: Pittsburgh, PA, 1998.
46. Albright, T. A.; Burdett, J. K.; Whangbo, M.-H. Orbital Interactions in Chemistry; Wiley: New York, 1985.
47. Although Kohn-Sham orbital energies obtained from DFT calculations do not have the same interpretation as HF MO energies, there might be some linear correlations between the lowest excitation energies and the gap between a highest-occupied Kohn-Sham orbital and lowest-unoccupied Kohn-Sham orbital, which is denoted as HOMO-LUMO here. In the case of SOREP calculations, a HOMO-LUMO gap further refers not to molecular orbitals but to molecular spinors. We also call those energy gaps HOMO-LUMO gaps for convenience.
48. Hoyer, S.; Seppelt, K. Angew. Chem., Int. Ed. 2000, 39, 1448.