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5
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0042290834
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Domcke W., Yarkoni D., and Köppel H. (Eds), World Scientific, Singapore
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In: Domcke W., Yarkoni D., and Köppel H. (Eds). Conical Intersections, Electronic Structure, Dynamics and Spectroscopy (2004), World Scientific, Singapore
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Conical Intersections, Electronic Structure, Dynamics and Spectroscopy
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6
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43049177616
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Faraday Discussion 127: Nonadiabatic effects in chemical dynamics, 2004.
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Faraday Discussion 127: Nonadiabatic effects in chemical dynamics, 2004.
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17
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43049160559
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note
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However, a minimum on the ground state PES can also correspond to the superposition of two anchors, as in the case of benzene whose VB wavefunction is a linear combination of two Kekule structures. In this case the anchors (e.g. the Kekule VB wavefunctions) do not necessarily correspond to a critical point on the PES.
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18
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43049181192
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note
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Two minima may be connected by two different elementary reactions. The wave functions of the corresponding transition states are formed by the in-phase or out-of-phase linear combinations of the wave functions of the two minima.
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20
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36549103226
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Varandas A.J.C., Brown F.B., Mead C.A., Truhlar D.G., and Blais N.C. J. Chem. Phys. 86 (1987) 6258
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Varandas, A.J.C.1
Brown, F.B.2
Mead, C.A.3
Truhlar, D.G.4
Blais, N.C.5
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26
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0004161838
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Cambridge University Press, Cambridge 387 ff
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Press W.H., Teukolsky S.A., Vetterling W.T., and Flannery B.P. Numerical Recipes in FORTRAN. second ed. (1992), Cambridge University Press, Cambridge 387 ff
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(1992)
Numerical Recipes in FORTRAN. second ed.
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Press, W.H.1
Teukolsky, S.A.2
Vetterling, W.T.3
Flannery, B.P.4
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33
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0038115251
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Garavelli M., Ruggeri F., Ogliaro F., Bearpark M.J., Bernardi F., Olivucci M., and Robb M.A. J. Comput. Chem. 24 (2003) 1357
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Garavelli, M.1
Ruggeri, F.2
Ogliaro, F.3
Bearpark, M.J.4
Bernardi, F.5
Olivucci, M.6
Robb, M.A.7
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35
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0035960808
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Garavelli M., Bernardi F., Olivucci M., Bearpark M.J., Klein S., and Robb M.A. J. Phys. Chem A 105 (2001) 11496
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J. Phys. Chem A
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Garavelli, M.1
Bernardi, F.2
Olivucci, M.3
Bearpark, M.J.4
Klein, S.5
Robb, M.A.6
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45
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43049160558
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note
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In cases where the s-skeleton of one anchors is not conserved in the other anchors, the definition of a common Z-matrix for all anchors can still be done, but requires the use of bond lengths and bond angles between atoms that are not connected by formal chemical bonds in some of the structures.
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46
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36549097623
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Leopold D.G., Pendley R.D., Roebber J.L., Hemley R.J., and Vaida V. J. Chem. Phys. 81 (1984) 4218
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Leopold, D.G.1
Pendley, R.D.2
Roebber, J.L.3
Hemley, R.J.4
Vaida, V.5
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50
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0039762027
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Palmer I.J., Ragazos I.N., Bernardi F., Olivucci M., and Robb M.A. J. Am. Chem. Soc. 115 (1993) 673
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Palmer, I.J.1
Ragazos, I.N.2
Bernardi, F.3
Olivucci, M.4
Robb, M.A.5
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51
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84893169025
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Schmidt M.W., Baldridge K.K., Boatz J.A., Elbert S.T., Gordon M.S., Jensen J.H., Koseki S., Matsunaga N., Nguyen K.A., Su S.J., Windus T.L., Dupuis M., and Montgomery J.A. J. Comput. Chem. 14 (1993) 1347
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Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.H.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Su, S.J.10
Windus, T.L.11
Dupuis, M.12
Montgomery, J.A.13
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52
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33845580938
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Dykstra C.E., Frenking G., Kim K.S., and Scuseria G.E. (Eds), Elsevier, Amsterdam
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Gordon M.S., and Schmidt M.W. In: Dykstra C.E., Frenking G., Kim K.S., and Scuseria G.E. (Eds). Theory and Applications of Computational Chemistry, the First Forty Years (2005), Elsevier, Amsterdam
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(2005)
Theory and Applications of Computational Chemistry, the First Forty Years
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Gordon, M.S.1
Schmidt, M.W.2
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53
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43049163691
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A.A. Granovsky, PC GAMESS version 7.0, .
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A.A. Granovsky, PC GAMESS version 7.0, .
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-
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55
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43049155838
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note
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2 as the optimized function.
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-
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-
58
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43049179255
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Algorithm 611, collected algorithms from ACM, ACM-Trans. Math. Software 9, 1983, p. 503.
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Algorithm 611, collected algorithms from ACM, ACM-Trans. Math. Software 9, 1983, p. 503.
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