Ultrafast dissociation pathways of diphenylmethyl chloride to generate reactive carbo cations

Chemical Physics

Volumn 343, Issue 2-3, 2008, Pages 329-339

  Fingerhut, Benjamin P ^a   Geppert, Dorothee ^a   de Vivie Riedle, Regina ^a  

^a UNIVERSITY OF MUNICH   (Germany)

Author keywords

Ab initio calculations of excited PES; Carbo cations; Charge transfer processes; Conical intersections; Photodissociation; Quantum dynamics

Indexed keywords

EID: 38649128817     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2007.07.034     Document Type: Article

References (34)

1. Peters K.S. Chem. Rev. 107 (2007) 859
2. Lucius R., Loos R., and Mayr H. Angew. Chem. Int. Ed. 41 (2002) 91
3. Mayr H., and Ofial A.R. In: Olah G.A., and Prakash G.K.S. (Eds). Carbocation Chemistry (2004), Wiley, Hoboken 331
4. Minegishi S., Loos R., Kobayashi S., and Mayr H. J. Am. Chem. Soc. 127 (2005) 2641
5. Bartl J., Steenken S., Mayr H., and McClelland R.A. J. Am. Chem. Soc. 112 (1990) 6918
6. Tishkov A.A., Schmidhammer U., Roth S., Riedle E., and Mayr H. Angew. Chem. Int. Ed. 44 (2005) 4623
7. Pincock J.A. Acc. Chem. Res. 30 (1997) 43
8. Lipson M., Deniz A.A., and Peters K.S. Chem. Phys. Lett. 288 (1998) 781
9. Schmidhammer U., Roth S., Riedle E., Tishkov A.A., and Mayr H. Rev. Sci. Instrum. 76 (2005) 093111
10. H.-J. Werner, P.J. Knowles, R. Lindh, F.R. Manby, M. Schütz, P. Celani, T. Korona, G. Rauhut, R.D. Amos, A. Bernhardsson, A. Berning, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, A.W. Lloyd, S.J. McNicholas, W. Meyer, M.E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, U. Schumann, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson, MOLPRO, 2006.1, A Package of Ab Initio Programs, http://www.molpro.net, Cardiff, UK, 2006.
11. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, T. Vreven, K.N. Kudin, J.C. Burant, K. Raghavachari, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, M. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian, Inc., Pittsburgh, PA, 2003.
12. Roos B.O. Adv. Chem. Phys. 69 (1987) 399
13. Werner H.-J., and Knowles P.J. J. Chem. Phys. 82 (1985) 5053
14. Knowles P.J., and Werner H.-J. Chem. Phys. Lett. 115 (1985) 259
15. Manring L.E., and Peters K.S. J. Phys. Chem. 88 (1984) 3516
16. Bizjak T., Karpiuk J., Lochbrunner S., and Riedle E. J. Phys. Chem. A 108 (2004) 10763
17. E. Riedle, Priv. Commun.
18. Schmidt M.W., and Gordon M.S. Annu. Rev. Phys. Chem. 49 (1998) 233
19. Werner H.-J. Mol. Phys. 89 (1996) 645
20. Celani P., and Werner H.-J. J. Chem. Phys. 112 (2000) 5546
21. Lan Z., Vallet V., Mahapatra S., Sobolewski A.L., and Domcke W. J. Chem. Phys. 122 (2005) 224315
22. Bearpark M.J., Robb M.A., and Schlegel H.B. Chem. Phys. Lett. 223 (1994) 269
23. Sun J., and Ruedenberg K. J. Chem. Phys. 99 (1993) 5257
24. Y. Lee, A portable fitting tool using the nonlinear least-squares (NLLS) Marquart-Levenber algorithm, Tech. Rep., 1996.
25. Suzuki M. Commun. Math. Phys. 51 (1976) 183
26. Leforestier C., Bisseling R.H., Cerjan C., Feit M.D., Friesner R., Guldberg A., Hammerich A., Jolicard G., Karrlein W., Meyer H.-D., Lipkin N., Roncero O., and Kosloff R. J. Comput. Phys. 94 (1991) 59
27. Manz J., Sundermann K., and de Vivie-Riedle R. Chem. Phys. Lett. 290 (1998) 415
28. Kurtz L., Hofmann A., and de Vivie-Riedle R. J. Chem. Phys. 114 (2001) 6151
29. Chapuisat X., Belafhal A., and Nauts A. J. Mol. Spectrosc. 149 (1991) 274
30. Franke R. Comput. Maths. Appl. 8 (1982) 273
31. Yamamoto N., Vreven T., Robb M.A., Frisch M.J., and Schlegel H.B. Chem. Phys. Lett. 250 (1996) 373
32. Sicilia F., Blancafort L., Bearpack M.J., and Robb M.A. J. Phys. Chem. A 111 (2007) 2182
33. Barone V., and Cossi M. J. Phys. Chem. A 102 (1998) 1995
34. Cossi M., Rega N., Scalmani G., and Barone V. J. Comput. Chem. 24 (2003) 669