Theoretical study of electronic spectra of linear carbon clusters HC2nS (n = 1-5)

Journal of Molecular Structure: THEOCHEM

Volumn 900, Issue 1-3, 2009, Pages 118-120

  Wang, Shoubin ^a   Li, Junfeng ^a   Guo, Xugeng ^a   Jiang, Lihui ^a   Zhang, Jinglai ^a  

^a HENAN UNIVERSITY   (China)

Author keywords

CASPT2; DFT; Exponential decay curves; HC2nS; Theoretical study

Indexed keywords

EID: 62349094163     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2008.12.035     Document Type: Article

References (33)

1. Ziurys L.M. Proc. Natl. Acad. Sci. USA 103 (2006) 12274
2. Bell M.B., Avery L.W., and Feldman P.A. Astrophys. J. 417 (1993) L37
3. Cernicharo J., Guelin M., Hein H., and Kahane C. Astron. Astrophys. 181 (1987) L9
4. Vrtilek J.M., Gottlieb C.A., Gottlieb E.W., Wang W., and Thaddeus P. Astrophys. J. 398 (1992) L73
5. Hirahara Y., Oshima Y., and Endo Y. J. Chem. Phys. 101 (1994) 7342
6. Gordon V.D., McCarthy M.C., Apponi A.J., and Thaddeus P. Astrophys. J. Suppl. Ser. 138 (2002) 297
7. Krishnamachari S., and Venkitachalam T.V. Chem. Phys. Lett. 55 (1978) 116
8. Coquart B. Can. J. Phys. 63 (1985) 1362
9. Kohguchi H., Sumiyoshi Y., and Endo Y. Chem. Phys. Lett. 254 (1996) 397
10. He S.G., and Clouthier D.J. J. Chem. Phys. 120 (2004) 8544
11. He S.G., and Clouthier D.J. J. Chem. Phys. 123 (2005) 014317
12. He S.G., and Clouthier D.J. J. Chem. Phys. 123 (2005) 014316
13. Nakajima M., Sumiyoshi Y., and Endo Y. Chem. Phys. Lett. 351 (2002) 359
14. Reilly N.J., Cupitt G.C., Kable S.H., and Schmidt T.W. J. Chem. Phys. 124 (2006) 194310
15. Mazzotti F.J., Achkasova E., Chauhan R., Tulej M., Radi P.P., and Maier J.P. Phys. Chem. Chem. Phys. 10 (2008) 136
16. Nakajima M., Sumiyoshi Y., and Endo Y. Chem. Phys. Lett. 355 (2002) 116
17. Denisov A., Schmidt T.W., Boguslavskiy A.E., Ding H., Araki M., and Maier J.P. Int. J. Mass Spectrom. 233 (2004) 131
18. Peric M., Marian C.M., and Peyerimhoff S.D. J. Chem. Phys. 114 (2001) 6086
19. Peric M., Stevanovic L., and Jerosimic S. J. Chem. Phys. 117 (2002) 4233
20. Flores J.R. J. Phys. Chem. B 107 (2003) 9711
21. Zhang J., Wu W., Wang L., and Cao Z. J. Chem. Phys. 124 (2006) 124319
22. Zhang J., Wu W., Wang L., Chen X., and Cao Z. J. Phys. Chem. A 110 (2006) 10324
23. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
24. Miehlich B., Savin A., Stoll H., and Preuss H. Chem. Phys. Lett. 157 (1989) 200
25. Becke A.D. J. Chem. Phys. 98 (1993) 5648
26. Celani P., and Werner H.-J. J. Chem. Phys. 112 (2000) 5546
27. Werner H.-J., and Knowles P.J. J. Chem. Phys. 82 (1985) 5053
28. Knowles P.J., and Werner H.-J. Chem. Phys. Lett. 115 (1985) 259
29. Peyerimhoff S.D. In: Schleyer P.v.R., Allinger N.L., Clark T., Gasteiger J., Kollman P.A., Schaefer H.F., and Schreiner P.R. (Eds). The Encyclopedia of Computational Chemistry vol. 4 (1998), Wiley, Chichester 2654
30. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, P. Salvador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, 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, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98, Revision A.11, Gaussian, Inc., Pittsburgh PA, 2001.
31. R.D. Amos, A. Bernhardsson, A. Berning, P. Celani, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, P.J. Knowles, T. Korona, R. Lindh, A.W. Lloyd, S.J. McNicholas, F.R. Manby, W. Meyer, M.E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, G. Rauhut, M. Schütz, U. Schumann, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson, H.-J. Werner, MOLPRO, a package of ab initio programs designed by H.-J. Werner, P.J. Knowles, version 2002.1.
32. Zhang C., Cao Z., Wu H., and Zhang Q. Int. J. Quantum Chem. 98 (2004) 299
33. Zhang J., Wu W., and Cao Z. J. Mol. Struct. (THEOCHEM) 756 (2005) 79