A study of the vinylidene-acetylene rearrangement using density functional theory

Chemical Physics Letters

Volumn 277, Issue 1-3, 1997, Pages 245-251

  Chen, Wei Chen ^a   Yu, Chin Hui ^a  

^a NATIONAL TSING HUA UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0031551537     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(97)00928-7     Document Type: Article

References (28)

1. [1] K.M. Ervin, J. Ho, W.C. Lineberger, J. Chem. Phys. 91 (1989) 5974.
2. [2] Y. Chen, D.M. Jonas, J.L. Kinsey, R.W. Field, J. Chem. Phys. 91 (1989) 3979.
3. [3] R. Krishnan, M.J. Frisch, J.A. Pople, P. von R. Schleyer, Chem. Phys. Lett. 79 (1981) 408.
4. [4] M.M. Gallo, T.P. Hamilton, H.F. Schaefer III, J. Amer. Chem. Soc. 112 (1990) 8714.
5. [5] G.A. Petersson, T.G. Tensfeldt, J.A. Montgometry Jr, J. Amer. Chem. Soc. 114 (1992) 6133.
6. [6] N.Y. Chang, M.Y. Shen, C.-h. Yu, J. Chem. Phys. 106 (1997) 3237.
7. [7] B.G. Johnson, P.M.W. Gill, J.A. Pople, J. Chem. Phys. 98 (1993) 5612.
8. [8] C. Adamo, V. Barone, A. Fortunelli, J. Chem. Phys. 102 (1995) 384.
9. [9] M.W. Wong, Chem. Phys. Lett. 256 (1996) 391.
10. [10] J.C. Slater, Quantum Theory of Molecular and Solids, Vol. 4: The Self-Consistent Field for Molecules and Solids, McGraw Hill, New York, 1974.
11. [11] A.D. Becke, Phys. Rev. A 38 (1988) 3098.
12. [12] S.H. Vosko, L. Wilk, M. Nusair, Canad. J. Phys. 58 (1980) 1200.
13. [13] J.P. Perdew, Phys. Rev. B 33 (1986) 8822.
14. [14] J.P. Perdew, Y. Wang, Phys. Rev. B 45 (1992) 13244.
15. [15] C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
16. [16] A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
17. [17] GAUSSIAN-NEWS 5 (1994) 2.
18. [18] O. Wiest, K.A. Black, K.N. Houk, J. Amer. Chem. Soc. 116 (1994) 10336.
19. [19] B.S. Jursic, Chem. Phys. Lett. 261 (1996) 13.
20. [20] V. Barone, C. Adamo, F. Lelj, J. Chem. Phys. 102 (1995) 364.
21. [21] J. Baker, M. Muir, J. Andzelm, J. Chem. Phys. 102 (1995) 2063.
22. [22] V. Barone, C. Adamo, J. Phys. Chem. 99 (1995) 15062.
23. [23] J. Hrušák, H. Friedrichs, H. Schwarz, H. Razafinjanahary, H. Chermette, J. Phys. Chem. 100 (1996) 100.
24. [24] J. Andzelm, J. Baker, A. Scheiner, M. Wrinn, Internat. J. Quantum Chem. 56 (1995) 733.
25. [25] Gaussian 94 (Revision D.2), M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T.A. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y, Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. DeFrees, J. Baker, J.J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, Gaussian, Inc., Pittsburgh, PA, 1995.
26. [26] T.H. Dunning Jr, J. Chem. Phys. 90 (1989) 1007.
27. [27] R.A. Kendall, T.H. Dunning, R.J. Harrison, J. Chem. Phys. 96 (1992) 6796.
28. [28] G. Strey, I.M. Mills, J. Mol. Struct. (Theochem) 59 (1976) 103.