High-level coupled-cluster methods for electron spin resonance spectra: On the experimental spectrum of the silacyclobutane radical cation

Journal of Physical Chemistry A

Volumn 110, Issue 13, 2006, Pages 4473-4478

  Al Derzi, Afaf R ^a,b   Fau, Stefan ^a   Bartlett, Rodney J ^a  

^a UNIVERSITY OF FLORIDA   (United States)

^b AL NAHRAIN UNIVERSITY   (Iraq)

Author keywords

[No Author keywords available]

Indexed keywords

COUPLED-CLUSTER METHODS; DENSITY MATRIX; SILACYCLOBUTANE RADICAL CATION;

PARAMAGNETIC RESONANCE; PROBLEM SOLVING; REACTION KINETICS; SET THEORY; SPECTRUM ANALYZERS;

POSITIVE IONS;

EID: 33646383094     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp058164v     Document Type: Article

References (29)

1. Perera, S. A.; Watts, J.; Bartlett, R. J. J. Chem. Phys. 1994, 100, 1425.
2. Perera, S. A.; Salemi, L. M.; Bartlett, R. J. J. Chem. Phys. 1997, 106, 4061.
3. Meyer, W. J. Chem. Phys. 1969, 57, 5149.
4. Sekino, H.; Bartlett, R. J. J. Chem. Phys. 1985, 82, 4225.
5. Komaguchi, K.; Shiotani, M. J. Phys. Chem. A 1997, 101, 6983.
6. Shiotani, M.; Komaguchi, K.; Ohshita, J.; Ishikawa, M.; Sjöqvist, L. Chem. Phys. Lett. 1992, 188, 93.
7. Shiotanie, M. ESR studies of radical cations in solid matrixes. Magn. Reson. Rev. 1997, 12, 333.
8. Komaguchi, K.; Shiotani, M.; Ishikawa, M.; Sasaki, K. Chem. Phys. Lett. 1992, 200, 580.
9. Fängström, T.; Lunell, S.; Engels, B.; Eriksson, L. A.; Shiotani, M.; Komaguchi, K. J. Chem. Phys. 1997, 107, 297.
10. Al Derzi, A. R.; Fau, S.; Bartlett, R. J. J. Phys. Chem. A 2003, 107, 6656.
11. Byrd, E. F. C.; Sherrill, C. D.; Head-Gordon, M. J. Phys. Chem. A 2001, 105, 9736.
12. Chipman, D. M. J. Chem. Phys. 1990, 93, 579.
13. Barone, V. In Recent Advances in Density Functional Methods; Chong, D. P., Ed.; World Scientific: Singapore, 1995; Part 1, p 287. There are no EPR basis sets for silicon. We used the Dunning DZP basis set instead. It has a very similar contraction pattern and the EPR basis sets are derived from the Dunning DZP basis sets.
14. Fau, S.; Bartlett, R. J. J. Phys. Chem. A 2002, 107.
15. Feller, D.; Davidson, E. R. J. Chem. Phys. 1988, 88, 7580.
16. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
17. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1997, 98, 1358.
18. ACES II is a program product of the Quantum Theory Project, University of Florida. Authors: J. F. Stanton, J. Gauss, J. D. Watts, M. Nooijen, N. Oliphant, S. A. Perera, P. G. Szalay, W. J. Lauderdale, S. A. Kucharski, S. R. Gwaltney, S. Beck, A. Balková, D. E. Bernholdt, K. K. Baeck, P. Rozyczko, H. Sekino, C. Hober, and R. J. Bartlett. Integral packages included are VMOL (J. Almlöf and P. R. Taylor); VPROPS (P. Taylor) ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, J. Olsen, and P. R. Taylor), and Package (T. U. Helgaker, H. J. Aa. Jenesen, J. Olsen and P. Jørgensen and P. R. Taylor.
19. Weigend, F. Ḧser, M. Theor. Chem. Acc. 1997, 97, 331.
20. Weigend, F.; Häser, M.; Patzelt, H.; Ahlrichs, R. Chem. Phys. Lett. 1997, 294, 143.
21. Schäfer, H. A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571.
22. Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829.
23. TURBOMOLE Version 5 program is a product of the Quantum Chemistry Group, University of Karlsruhe, Germany (1998). Authors: R. Ahlrichs, M. Bär, H. Baron, R. Bauernschmitt, S. Böcker, M. Ehring, K. Eichkorn, S. Elliott, F. Furche, F. Hasse, M. Häser, H. Hörn, C. Huber, U. Huniar, M. Kattannek, C. Kölmel, M. Kollwitz, K. May, C. Ochsenfeld, H. Ohm, A. Schäfer, U. Schneider, O. Treutler, M. von Arnim, F. Weigend, P. Weis, H. Weiss.
24. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
25. Mclean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639.
26. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1980, 80, 3265.
27. Clark, T.; Chandrasekhar, J.; von Schleyer, R., P. J. Comput. Chem. 1983, 4, 294.
28. Kong, J.; White, C. A.; Krylov, A. I.; Sherrill, C. D.; Adamson, R. D.; Furlani, T. R.; Lee, M. S.; Lee, A. M.; Gwaltney, S. R.; Adams, T. R.; Ochsenfeld, C.; Gilbert, A. T. B.; Kedziora, G. S.; Rassolov, V. A.; Maurice, D. R.; Nair, N.; Shao, Y.; Besley, N. A.; Maslen, P. E.; Dombroski, J. P.; Daschel, H.; Zhang, W.; Korambath, P. P.; Baker, J.; Byrd, E. F. C.; Van Voorhis, T.; Oumi, M.; Hirata, S.; Hsu, C. P.; Ishikawa, N.; Florian, J.; Warshel, A.; Johnson, B. G.; Gill, P. M. W.; Head-Gordon, M.; Pople, J. A. Q-Chem 2.0: A high-performance ab- initio electronic structure program. J. Comput. Chem. 2000, 21, 1532.
29. Helgaker, T.; Jaszuñski, M.; Ruud, K.; Górska, A. Theor. Chem. Acc. 1998, 99, 175.