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156 BIBLIOGRAFÍA[62] J. Villa and D. G. Truhlar, “Variational transition state theory withoutthe minimum-energy path,” Theoretical Chemistry Accounts: Theory,Computation, and Modeling (Theoretica Chimica Acta), vol. 97, no. 1,pp. 317–323, 1997.[63] E. Wigner, “On the penetration of potential energy barriers in chemicalreactions,” Z. Physik Chem. B, vol. B19, p. 203, 1932.[64] R. G. Pearson, “Symmetry rules for chemical reactions,” Accounts of ChemicalResearch, vol. 4, no. 4, pp. 152–160, 1971.[65] J. J. P. Stewart, “MOPAC: A semiempirical molecular orbital program,”Journal of Computer-Aided Molecular Design, vol. 4, no. 1, pp. 1–103,1990.[66] J. C. Corchado, Y.-Y. Chuang, P. L. Fast, W.-P. Hu, Y.-P. Liu, G. C.Lynch, K. A. Nguyen, C. F. Jackels, A. Fernandez Ramos, B. A. Ellingson,B. J. Lynch, V. S. Melissas, J. Villà, I. Rossi, E. L. Coitiño, J. Pu, T.V. Albu, R. Steckler, B. C. Garrett, A. D. Isaacson, and D. G. Truhlar, “POLYRATE 9.7: Computer Program for the Calculation of ChemicalReaction Rates for Polyatomics, version 9.3.1.” Department of Chemistryand Supercomputing Institute University of Minnesota, Minneapolis, MN,June 2005.[67] T. N. Truong, D. H. Lu, G. C. Lynch, Y. P. Liu, V. S. Melissas, J. J. P.Stewart, R. Steckler, B. C. Garrett, A. D. Isaacson, A. Gonzalez-Lafont,et al., “MORATE: a program for direct dynamics calculations of chemicalreaction rates by semiempirical molecular orbital theory,” ComputerPhysics Communications, vol. 75, no. 1-2, pp. 143–159, 1993.[68] José C. Corchado, Yao-Yuan Chuang, Elena L. Coitiño, Benjamin A.Ellingson, Jingjing Zheng and Donald G. Truhlar , “GAUSSRATE 9.7,version 9.1/P9.1-G03/G98/G94.” Department of Chemistry and SupercomputerInstitute, University of Minnesota, Minneapolis, MN, July 2003.[69] M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb,J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C.Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci,M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada,M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian,J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts,R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W.Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O.Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J.V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov,
BIBLIOGRAFÍA 157G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, 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, C. Gonzalez, andJ. A. Pople, “Gaussian 03, Revision C.02.” Gaussian, Inc., Wallingford,CT, 2004.[70] G. H. Peslherbe and W. L. Hase, “A comparision of classical trajectoryand statistical unimolecular rate theory calculations of Al 3 decomposition,”J. Chem. Phys., vol. 101, no. 10, pp. 8535–8553, 1994.[71] A. Fernández-Ramos, B. A. Ellingson, R. Meana-Pañeda, J. M. C. Marques,and D. G. Truhlar, “Symmetry numbers and chemical reaction rates,”Theoretical Chemistry Accounts: Theory, Computation, and Modeling(Theoretica Chimica Acta), vol. 118, no. 4, pp. 813–826, 2007.[72] S. Hosein Mousavipour, Antonio Fernández-Ramos, Rubén Meana-Pañeda, Emilio Martínez-Nuñez, Saulo A. Vázquez, and Miguel A. Ríos,“Direct-dynamics VTST study of the [1,7] hydrogen shift in 7-methylocta-1,3(Z),5(Z)-triene. A model system for the hydrogen transfer reaction inprevitamin D 3 ,” Journal of physical chemistry. A, molecules, spectroscopy,kinetics, environment & general theory, vol. 111, no. 4, pp. 719–725,2007.[73] J. A. Nelder and R. Mead, “A simplex method for function minimization,”Computer Journal, vol. 7, no. 4, pp. 308–313, 1965.[74] W. H. Press, S. A. Teukolsky, W. Vetterling, and B. Flannery, Numericalrecipes in Fortran 77: the art of scientific computing. CambridgeUniversity Press, 2001.[75] S. Kirkpatrick and C. Gelatt Jr, “MP Vecchi Optimization by SimulatedAnnealing,” Science, vol. 220, no. 4598, p. 671680, 1983.[76] V. Černỳ, “Thermodynamical approach to the traveling salesman problem:An efficient simulation algorithm,” Journal of Optimization Theoryand Applications, vol. 45, no. 1, pp. 41–51, 1985.[77] N. Metropolis, M. N. R. A. W. Rosenbluth, A. H. Teller, and E. Teller,“Equations of state calculations by fast computing machines J,” J. Chem.Phys, vol. 21, pp. 1087–1092, 1953.
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VANTONIO FEZNÁNDEZ RAMOS Y SAULO A
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Índice general1. Introducción y o
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XIIÍNDICE DE FIGURAS3.4. Confórme
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Capítulo 1Introducción y objetivo
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1. Introducción y objetivos 3su ef
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1. Introducción y objetivos 5Tabla
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1. Introducción y objetivos 7algun
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1. Introducción y objetivos 91.3.
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1. Introducción y objetivos 11Tabl
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1. Introducción y objetivos 13la p
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1. Introducción y objetivos 15C 8
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1. Introducción y objetivos 17Tabl
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1. Introducción y objetivos 19C 8
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1. Introducción y objetivos 21Figu
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1. Introducción y objetivos 23medi
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Capítulo 2Métodos teóricosPara a
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2. Métodos teóricos 27Sin embargo
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2. Métodos teóricos 29mínimo. Mi
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2. Métodos teóricos 31podrán omi
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2. Métodos teóricos 33Para poder
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2. Métodos teóricos 35esférica d
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2. Métodos teóricos 37recibe el n
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2. Métodos teóricos 39Las integra
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2. Métodos teóricos 41electrón l
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2. Métodos teóricos 43son de áto
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2. Métodos teóricos 45e INDO. Sin
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2. Métodos teóricos 47centros y c
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2. Métodos teóricos 492.3.3. Mét
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2. Métodos teóricos 51cierto tama
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2. Métodos teóricos 53Teorema var
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2. Métodos teóricos 55el funciona
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2. Métodos teóricos 57• Por úl
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2. Métodos teóricos 59este nivel
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2. Métodos teóricos 61transición
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2. Métodos teóricos 63generalizad
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2. Métodos teóricos 65expresión
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2. Métodos teóricos 67(o 2) rotac
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2. Métodos teóricos 69partición
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2. Métodos teóricos 71en un incre
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2. Métodos teóricos 73La segunda
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76 3.1. Superficie de energía pote
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Tabla 3.2: Energías en kcal/mol y
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Figura 3.9: Estructuras conformacio
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Tabla 3.3: Energías y principales
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94 3.2. Cálculos de dinámica dire
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100 3.2. Cálculos de dinámica dir
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Apéndice AMétodo simplex descende
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Page 122 and 123: 108el que se encuentra en favor de
Page 124 and 125: 110 C.1. MORATE2end programCsubrout
Page 126 and 127: 112 C.1. MORATE2if (i.eq.icurt.or.i
Page 128 and 129: 114 C.2. CONFORATE& ,wts(nconfs,nfr
Page 130 and 131: 116 C.2. CONFORATEC TSif (nat_ts.gt
Page 132 and 133: 118 C.2. CONFORATECCCCif (iop6.eq.1
Page 134 and 135: 120 C.2. CONFORATEakp_vtst(n,i)=ct(
Page 136 and 137: 122 C.2. CONFORATECCwrite(6,30) tem
Page 138 and 139: 124 C.2. CONFORATEC Compute traslat
Page 140 and 141: 126 C.2. CONFORATEC Read input data
Page 142 and 143: 128 C.2. CONFORATECCCCenddoelsewrit
Page 144 and 145: 130 C.2. CONFORATEstop1011 write(6,
Page 146 and 147: 132 C.2. CONFORATElin=0C write(6,*)
Page 148 and 149: 134 C.2. CONFORATE& ,numsta,numstb,
Page 150 and 151: 136 C.2. CONFORATEwrite(6,33) (dmir
Page 152 and 153: 138 C.2. CONFORATEendC Compute the
Page 154 and 155: 140 C.2. CONFORATEC Full F matrixdo
Page 156 and 157: 142 C.2. CONFORATE* NAGOYA UNIVERSI
Page 158 and 159: 144 C.2. CONFORATE* * * * * * * * *
Page 160 and 161: 146 C.2. CONFORATEDO 400 J=1,N400 V
Page 162 and 163: 148 C.2. CONFORATE298. 63.0843 # Co
Page 165 and 166: Bibliografía[1] C. Funk, “On the
Page 167 and 168: BIBLIOGRAFÍA 153[24] A. Verloop, A
Page 169: BIBLIOGRAFÍA 155[47] D. Hartree,
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