CASPT2 studies on the electronic spectra of linear heteroatom-containing carbon chain anions C4O-, C4S- and C4Se-

Journal of Molecular Structure: THEOCHEM

Volumn 765, Issue 1-3, 2006, Pages 137-141

  Wu, Wenpeng ^a   Zhang, Jinglai ^a   Cao, Zexing ^b  

^a HENAN UNIVERSITY   (China)

^b XIAMEN UNIVERSITY   (China)

Author keywords

C4O , C4S and C4Se ; CASPT2; Electron detachment energies; Electronic spectra

Indexed keywords

EID: 33744970933     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2006.03.023     Document Type: Article

References (53)

1. Matthews H.E., Irvine W.M., Freiberg P., Brown R.D., and Godfrey P.D. Nature 310 (1984) 125
2. Ohishi M., Suzuki H., Ishikawa S., Yamada C., Kanamori H., Irvine W.M., Brown R.D., Godfrey P.D., and Kaifu N. Astrophys. J. 380 (1991) L39
3. Fuente A., Cernicharo J., Barcia A., and Gomez-Gonzalos J. Astron. Astrophys. 231 (1990) 151
4. Bell M.B., Avery L.W., and Feldman A. Astrophys. J. 417 (1993) L37
5. Kaifu N., Suzuki H., Ohishi M., Miyaji T., Ishikawa S., Kasuga T., and Morimoto M. Astrophys. J. 317 (1987) L111
6. Cernicharo J., Guelin M., Hein H., and Kahane C. Astron. Astrophys. 181 (1987) L9
7. Suzuki H., Yamamoto S., Ohishi M., Kaifu N., Ishikawa S., Hirahara Y., and Takano S. Astrophys. J. 392 (1992) 551
8. Hirahara Y., Suzuki H., Yamamoto S., Kawaguchi K., Kaifu N., Ohishi M., Takano S., Ishikawa S.I., and Masuda A. Astrophys. J. 394 (1992) 539
9. Gordon V.D., McCarthy M.C., Apponi A.J., and Thaddeus P. Astrophys. J. Suppl. 134 (2001) 311
10. Adams N.G., Smith D., Giles K., and Herbst E. Astron. Astrophys. 220 (1989) 269
11. Smith G.R., Van Zee R.J., and Weltner Jr. W. J. Am. Chem. Soc. 110 (1988) 609
12. Maier G., Reisenauer H.P., Schaefer U., and Balli H. Angew. Chem., Int. Ed. Engl. 27 (1988) 566
13. Ohshima Y., Endo Y., and Ogata T. J. Chem. Phys. 102 (1995) 1493
14. Oakes J.M., and Ellison G.B. Tetrahedron 42 (1986) 6263
15. Ewing D.W. J. Am. Chem. Soc. 111 (1989) 8809
16. Kannari H., Aoki K., Hashimoto K., and Ikuta S. Chem. Phys. Lett. 222 (1994) 313
17. Moazzen-Ahmadi N., and Zerbetto F. J. Chem. Phys. 103 (1995) 6343
18. Rienstra-Kiracofe J.C., Ellison G.B., Hoffman B.C., and Schaefer III H.F. J. Phys. Chem. A 104 (2000) 2273
19. Smith D., Adams N.G., Giles K., and Herbst E. Astron. Astrophys. 200 (1988) 191
20. Maier G., Schrot J., and Reisenauer H.P. Chem. Ber. 124 (1991) 2613
21. Szczepanski J., Hodyss R., Fuller J., and Vala M. J. Phys. Chem. A 103 (1999) 2975
22. Hirahara Y., Ohshima Y., and Endo Y. Astrophys. J. 408 (1993) L113
23. Riaplov E., Wyss M., Lakin N.M., and Maier J.P. J. Phys. Chem. A 105 (2001) 4894
24. Lee S. Chem. Phys. Lett. 268 (1997) 69
25. Wang H., Szczepanski J., Brucat P.J., and Vala M.T. J. Phys. Chem. A 107 (2003) 10919
26. Wang H., Szczepanski J., Brucat P., and Vala M. Int. J. Quantum Chem. 102 (2005) 795
27. Wang H., Szczepanski J., Cooke A., Brucat P., and Vala M. Int. J. Quantum Chem. 102 (2005) 806
28. Li G., and Tang Z. J. Phys. Chem. A 107 (2003) 5317
29. Huang R.B., Wang C.R., Liu Z.Y., Zheng L.S., Qi F., Sheng L.S., Yu S.Q., and Zhang Y.W. Z. Phys. D 33 (1995) 49
30. Wang C.R., Huang R.B., Liu Z.Y., and Zheng L.S. Chem. Phys. Lett. 237 (1995) 463
31. Zhan C.G., and Iwata S. J. Chem. Phys. 104 (1996) 9058
32. Zhan C.G., and Iwata S. J. Chem. Phys. 105 (1996) 6578
33. Pascoli G., and Lavendy H. J. Phys. Chem. A 103 (1999) 3518
34. Liu Z.Y., Huang R.B., Tang Z.C., and Zheng L.S. Chem. Phys. 229 (1998) 335
35. Zhan C.G., and Iwata S. J. Chem. Phys. 107 (1997) 7323
36. Pascoli G., and Lavendy H. Chem. Phys. Lett. 312 (1999) 33
37. Wang C.R., Huang R.B., Liu Z.Y., and Zheng L.S. Chem. Phys. Lett. 242 (1995) 355
38. Zhan C.G., and Iwata S. J. Phys. Chem. A 101 (1997) 591
39. Largo A., Redondo P., and Barrientos C. J. Phys. Chem. A 106 (2002) 4217
40. Watanabe N., Shiromaru H., Negishi Y., Achiba, Y., Kobayashi N., and Kaneko Y. Z. Phys. D Suppl. 26 (1993) S252
41. Wang H.-Y., Huang R.-B., Chen H., Lin M.-H., and Zheng L.-S. J. Phys. Chem. A 105 (2001) 4653
42. Knowles P.J., Hampel C., and Werner H.-J. J. Chem. Phys. 99 (1993) 5219 (Erratum: J. Chem. Phys. 112 (2000) 3106)
43. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
44. Miehlich B., Savin A., Stoll H., and Preuss H. Chem. Phys. Lett. 157 (1989) 200
45. Becke A.D. J. Chem. Phys. 98 (1993) 5648
46. Werner H.-J., and Knowles P.J. J. Chem. Phys. 82 (1985) 5053
47. Knowles P.J., and Werner H.-J. Chem. Phys. Lett. 115 (1985) 259
48. Zengin V., Persson B.J., Strong K.M., and Continetti R.E. J. Chem. Phys. 105 (1996) 9740
49. Zhang J., Wu W., and Cao Z. J. Mol. Struct. (Theochem) 756 (2005) 79
50. Celani P., and Werner H.-J. J. Chem. Phys. 112 (2000) 5546
51. M.J. Frisch, G.W. Trucks, H.B. Schegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A.Jr. Montgomery, 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. Peterson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Sefanov, 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, C. Gonzalez, M. Chahacombe, P.M.W. Gill, B.G. 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.
52. MOLPRO, a package of ab initio programs designed by H.-J. Werner and P.J. Knowles, version 2002.1. 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.
53. J. Zhang, W. Wu, Z. Cao, J. Mol. Struct. (Theochem) 761 (2006) 63.