Ab initio calculations on the isomerization of C 4 H 6 radical cations
Tài liệu tham khảo
Keister, 1997, J. Phys. Chem. A, 101, 1866, 10.1021/jp9629001
Hrouda, 1998, J. Phys. Chem. A, 102, 9297, 10.1021/jp982590h
Bunn, 1986, J. Chem. Phys., 85, 6361, 10.1063/1.451467
Wiest, 1997, J. Am. Chem. Soc., 119, 5713, 10.1021/ja964334t
Sastry, 1998, J. Am. Chem. Soc., 120, 9323, 10.1021/ja981651m
T.H. Dunning Jr., P.J. Hay, Modern Theoretical Chemistry, H.F. Schaefer III (Ed.), Plenum, New York, 1977, Vol. 3, p. 1.
M.F. Guest, P. Fantucci, R.J. Harrison, J. Kendrick, J.H. van Lenthe, K. Schoeffel, P. Scherwood, gamess-uk User’s Guide and Reference Manual, revision C. O, Computing for Science (CFS) Ltd., Daresbury Laboratory, Daresbury, UK, 1992.
gaussian 98, revision A.5, 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, D.K. Malick, A.D. Rabuck, K. Raghava-chari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, 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, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, and J.A. Pople, Gaussian, Inc., Pittsburgh, PA, 1998.
J. Dillen, Program No. QCMP 12010, Quantum Chemistry Program Exchange, Indiana University, Bloomington, IN, 47405, USA, 1992.
Buenker, 1985, J. Mol. Struct. (Theochem), 123, 291, 10.1016/0166-1280(85)80172-X
Elbert, 1974, Int. J. Quantum Chem., 8, 857, 10.1002/qua.560080604
Booze, 1991, J. Chem. Phys., 94, 3649, 10.1063/1.459736
Baer, 1996, The Structure, Energetics and Dynamics of Organic Ions
Baer, 1996
Forst, 1973
Belville, 1982, J. Comput. Chem., 2, 548, 10.1002/jcc.540030411
T. Baer, private communication.
van der Hart, 1995, Int. J. Mass Spectrom. Ion Processes, 151, 27, 10.1016/0168-1176(95)04297-2
van der Hart, 1999, J. Am. Soc. Mass Spectrom., 10, 575, 10.1016/S1044-0305(99)00034-3