Theoretical studies on the molecular dependence of bond dissociation after core excitations II: CH3CO(CH2)nCN, n = 0-3

Journal of Computational Chemistry

Volumn 24, Issue 11, 2003, Pages 1329-1335

  Takahashi, Osamu ^a   Joyabu, Masanori ^a   Mitani, Masaki ^b   Saito, Ko ^a   Iwata, Suehiro ^c  

^a HIROSHIMA UNIVERSITY   (Japan)

^b MIE UNIVERSITY   (Japan)

^c NIAD   (Japan)

Author keywords

Auger decay; Bond dissociation factor; Core excitation; Methylcyano ketone; Molecular size dependence; Site specific bond dissociation

Indexed keywords

APPROXIMATION THEORY; AUGER ELECTRON SPECTROSCOPY; BOND STRENGTH (CHEMICAL); CALCULATIONS; GROUND STATE; KETONES; MOLECULES; PROBABILITY;

AUGER DECAY; AUGER SPECTRA; BOND DISSOCIATION; CORE EXCITATION; INITIAL MOLECULAR ORBITALS; METHYLCYANO KETONES; MOLECULAR SIZE DEPENDENCE; SITE SELECTIVITY;

CHEMICAL BONDS;

EID: 0038447950     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10284     Document Type: Article

References (30)

1. Eberhardt, W.; Sham, T. K.; Carr, R.; Krummacher, S.; Strongin, M.; Weng, S. L.; Wesner, D. Phys Rev Lett 1983, 50, 1038.
2. Hanson, D. M. Adv Chem Phys 1990, 77, 1.
3. Sekitani, T.; Ikenaga, E.; Fujii, K.; Mase, K.; Ueno, N.; Tanaka, K. J Elec Spectro Related Phenomena 1999, 101-103, 135.
4. Ibuki, T.; Okada, K.; Saito, K.; Gejo, T. J Elec Spectro Related Phenomena 2000, 107, 39.
5. Ikenaga, E.; Kudara, K.; Isari, K.; Sardar, S. A.; Wada, S.; Mase, K.; Sekitani, T.; Tanaka, K. J Elec Spectro Related Phenomena 2001, 114-116, 585.
6. Sako, E. O.; Kanameda, Y.; Ikenaga, E.; Mitani, M.; Takahashi, O.; Saito, K.; Iwata, S.; Wada, S.; Sekitani, T.; Tanaka, K. J Elec Spectro Related Phenomena 2001, 114-116, 591.
7. Ikenaga, E.; Isari, K.; Kudara, K.; Yasui, Y.; Sardar, S. A.; Wada, S.; Sekitani, T.; Tanaka, K.; Mase, K.; Tanaka, S. J Chem Phys 2001, 114, 2751.
8. Bennich, P.; Wiell, T.; Karis, O.; Weinelt, M.; Wassdahl, N.; Nilsson, A.; Nyberg, M.; Pettersson, L. G. M.; Stöhr, J.; Samant, M. Phys Rev B 1998, 57, 9274.
9. Tokushima, T.; Yanagihara, T.; Senba, Y.; Yoshida, H.; Hiraya, A. Nucl Instr Methods Phys Res A 2001, 467-468, 1523.
10. Tanaka, K.; Sako, E. O.; Ikenaga, E.; Isari, K.; Sardar, S. A.; Wada, S.; Sekitani, T.; Mase, K.; Ueno, N. J Elec Spectrosco Relat Phenom 2001, 119, 255.
11. Menzel, D.; Gomer, R. J Chem Phys 1964, 41, 3311.
12. Redhead, P. A. Can J Phys 1964, 42, 886.
13. Antoniewicz, P. Phys Rev B 1980, 21, 3811.
14. Ramaker, D. E.; White, C. T.; Murday, J. S. J Vac Sci Technol 1981, 18, 748.
15. Ramaker, D. E.; White, C. T.; Murday, J. S. Phys Lett A 1982, 89, 211.
16. Madey, T. E.; Ramaker, D. E.; Stockbauer, R. Annu Rev Phys Chem 1984, 35, 215.
17. Rehn, V.; Rosenberg, R. A. In Synchrotron Radiation Research-Advances in Surface and Interface Science; Bachrach, R. Z., Ed.; Plenum Press: New York, 1984; p 327, vol. 1.
18. Carlson, T. A. Photoelectron and Auger Spectroscopy; Plenum Press: New York, 1975.
19. Okada, K., et al., to be published.
20. Takahashi, O.; Mitani, M.; Joyabu, M.; Saito, K.; Iwata, S. J Elec Spectrosc Relat Phenom 2001, 120, 137.
21. Morokuma, K.; Iwata S. Chem Phys Lett 1972, 16, 192.
22. Mitani, M.; Takahashi, O.; Saito, K.; Iwata, S. J Elec Spectrosc Relat Phenom 2003, 128, 103.
23. Hsu, H. I.; Davidson, E. R.; Pitzer, R. M. J Chem Phys 1976, 65, 609.
24. Nobusada, K.; Tanaka, K. J Chem Phys 2000, 112, 7437.
25. 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., Jr.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, 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.; Chen, W.; Wang, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98; Revision a.4; Gaussian, Inc.: Pittsburgh, PA, 1998.
26. Dunning, T. H., Jr. J Chem Phys 1989, 90, 1007.
27. Mulliken, R. S. J Chem Phys 1955, 23, 1833.
28. Ågren, H.; Siegbahn, H. Chem Phys Lett 1980, 69, 424.
29. Ågren, H.; Siegbahn, H. Chem Phys Lett 1980, 72, 498.
30. Takahashi, O.; Joyabu, M.; Mitani, M.; Saito, K.; Pettersson, L. G. M., to be published.