Abstract
Even after so many years of progress in theoretical chemistry, the accurate first-principles description of chemical reactions still poses a major challenge. Under the BornOppenheimer approximation, the dynamics of an elementary chemical reaction are determined by the sum of the electronic energy plus the internuclear coulomb repulsion energy as a function of the nuclear geometry, i.e., the potential energy surface (PES). (Although we shall restrict the present section to bimolecular elementary gas-phase reactions occurring on a single PES, the concepts and methodologies discussed below are applicable to unimolecular reactions as well as to processes occurring in condensed phases or at phase interfaces; for some examples of such applications, see [1].) For example, given the entire PES for a particular reaction, the thermal rate constant can be obtained through a Boltzmann average of the reaction cross section [2,3], which can be approximated with classical trajectory [3-5] or quantum mechanical coupled-channel calculations [6,7]. More recently, a discrete variable representation approach [8] to the calculation of the cumulative reaction probability has also shown great promise. However, since such methods require a great deal of information about the PES, and, in addition, are generally not practical for three-dimensional studies of reactions involving more than three (or, perhaps, four) atoms, the most common approach for calculating thermal rate constants is transition state theory.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
D. G. Truhlar and M. S. Gordon, Science 249, 491 (1990).
M. A. Eliason and J. O. Hirschfelder, J. Chem. Phys. 30, 1426 (1959).
D. G. Truhlar and J. T. Muckerman, Reactive scattering cross sections: quasiclassical and semiclassical methods, in R. B. Bernstein (ed.) Atom-Molecule Collision Theory: A Guide for the Experimentalist, Plenum, New York, 1979.
D. G. Truhlar, J. Phys. Chem. 83, 188 (1979).
L. M. Raff and D. L. Thompson, The classical trajectory approach to reactive scattering, in M. Baer (ed.) The Theory of Chemical Reaction Dynamics, CRC Press, Boca Raton, FL, 1985, Vol. 3.
D. G. Truhlar and R. E. Wyatt, Annu. Rev. Phys. Chem. 27, 1 (1976).
R. B. Walker and J. C. Light, Annu. Rev. Phys. Chem. 31, 401 (1980).
T. Seideman and W. H. Miller, J. Chem. Phys. 96, 4412 (1992)
T. Seideman and W. H. Miller, J. Chem. Phys. 97, 2499 (1992).
S. Glasstone, K. J. Laidler, and H. Eyring, Theory of Reaction Rate Processes, McGraw-Hill, New York, 1941, p 10.
H. S. Johnston, Gas Phase Reaction Rate Theory, Ronald Press, New York, 1966, p 119.
D. L. Bunker, Theory of Gas Phase Reaction Rates, Pergammon Press, Oxford, 1966, p 9.
K. J. Laidler, Theories of Chemical Reaction Rates, McGraw-Hill, New York, 1969, n 42.
R. E. Weston and H. A. Schwartz, Chemical Kinetics, Prentice-Hall, Englewood Cliffs, N. J., 1972.
E. Wigner, Trans. Faraday Soc. 34, 29 (1938).
D. G. Truhlar, A. D. Isaacson, and B. C. Garrett, Generalized transition state theory, in M. Baer (ed.) The Theory of Chemical Reaction Dynamics, CRC Press, Boca Raton, FL, 1985, Vol. 4, pp 65–137.
A. D. Isaacson and D. G. Truhlar, J. Chem. Phys. 76, 1380 (1982).
E. B. Wilson Jr., J. C. Decius, and P. C. Cross, Molecular Vibrations, Mc-Graw Hill, New York, 1955, p 19.
D. G. Truhlar and A. Kuppermann, J. Am. Chem. Soc. 93, 1840 (1971).
K. Fukui, in R. Daudel and B. Pullman (eds.) The World of Quantum Chemistry, Reidel, Dordrecht, 1974, pp 113–141.
K. Fukui, S. Kato, and H. Fujimoto, J. Am. Chem. Soc. 97, 1 (1975).
H. F. Schaefer III, Chem. Br. 11, 227 (1975).
P. Pechukas, Annu. Rev. Phys. Chem. 32, 159 (1981).
G. Herzberg, Molecular Spectra and Molecular Structure. II. Infrared and Raman Spectra of Polyatomic Molecules, Van Nostrand, Princeton, 1945, p 505.
S. K. Gray, W. H. Miller, Y. Yamaguchi, and H. F. Schaefer III, J. Chem. Phys. 73, 2733 (1980).
K. Morokuma and S. Kato, in D. G. Truhlar (ed.) Potential Energy Surfaces and Dynamics Calculations, Plenum, New York, 1981, p 243.
A. Tachibana, I. Okazaki, M. Koizumi, K. Hori, and T. Yomabe, J. Am. Chem. Soc. 107, 1190 (1985).
S. M. Colwell and N. C. Handy, J. Chem. Phys. 82, 128 (1985).
G. Doubleday, J. McIver, M. Page, and T. Zielinski, J. Am. Chem. Soc. 107, 5800 (1985).
T. H. Dunning Jr., L. B. Harding, and E. Kraka, in A. Lagana (ed.) Supercomputer Algorithms for Reactivity, Dynamics, and Kinetics of Small Molecules, Kluwer, Dordrecht, 1989, p 57.
K. K. Baldridge, M. S. Gordon, R. Steckler, and D. G. Truhlar, J. Phys. Chem. 93, 5107 (1989).
M. Page and J. W. McIver Jr., J. Chem. Phys. 88, 922 (1988).
J. F. Gaw, Y. Yamaguchi, and H. F. Schaefer III, J. Chem. Phys. 81, 6395 (1984).
P. Pulay, in H. F. Schaefer (ed.) Applications of Electronic Structure Theory, Plenum, New York, 1977, p 153.
J. A. Pople, R. A. Krishnan, H. B. Schlegel, and J. B. Binkley, Int. J. Quantum Chem. Symp. 13, 225 (1979).
T. H. Dunning Jr., L. B. Harding, A. F. Wagner, G. C. Schatz, and J. M. Bowman, in R. J. Bartlett (ed.) Comparisons of Ab Initio Quantum Chemistry with Experiment for Small Molecules, Reidel, Dordrecht, 1985, p 67.
H. B. Schlegel, Adv. Chem. Phys. 67, 249 (1987)
H. B. Schlegel, in J. Bertran and I. G. Csizmadia (eds.) New Theoretical Concepts for Understanding Organic Reactions, Kluwer, Dordrecht, 1989, p 33.
D. G. Truhlar, R. Steckler, and M. S. Gordon, Chem. Rev. 87, 217 (1987).
C. W. Bauschlicher, S. R. Langhoff, and P. R. Taylor, in A. Lagana (ed.) Supercomputer Algorithms for Reactivity, Dynamics, and Kinetics of Small Molecules, Kluwer, Dordrecht, 1989, p 1.
C. Gonzales, C. Sosa, and H. B. Schlegel, J. Phys. Chem. 93, 2435 (1989).
Y. Li and K. Houk, J. Am. Chem. Soc. 111, 1236 (1989).
D. A. Hrovat, W. T. Borden, R. L. Vance, N. G. Rondan, K. N. Houk, and K. Morokuma, J. Am. Chem. Soc. 112, 2018 (1990).
B. C. Garrett and D. G. Truhlar, J. Phys. Chem. 83, 1052, 1079, 3058 (1979)
B. C. Garrett and D. G. Truhlar, J. Phys. Chem. 84, 682 (1980)
B. C. Garrett and D. G. Truhlar, J. Phys. Chem. 87, 4553 (1983).
B. C. Garrett and D. G. Truhlar, Acc. Chem. Res. 13, 440 (1980).
B. C. Garrett and D. G. Truhlar, J. Chem. Phys. 70, 1593 (1979).
B. C. Garrett and D. G. Truhlar, J. Amer. Chem. Soc. 101, 5207 (1979)
B. C. Garrett and D. G. Truhlar, J. Amer. Chem. Soc. 102, 2559 (1980).
B. C. Garrett and D. G. Truhlar, J. Chem. Phys. 72, 3460 (1980).
B. C. Garrett, D. G. Truhlar, R. S. Grev, and A. W. Magnuson, J. Phys. Chem. 84, 1730 (1980)
B. C. Garrett, D. G. Truhlar, R. S. Grev, and A. W. Magnuson, J. Phys. Chem. 87, 4554E (1983).
B. C. Garrett, D. G. Truhlar, and R. S. Grev, in D. G. Truhlar (ed.) Potential Energy Surfaces and Dynamics Calculations, Plenum, New York, 1981, p 587.
R. T. Skodje, D. G. Truhlar, and B. C. Garrett, J. Phys. Chem. 85, 3019 (1981)
R. T. Skodje, D. G. Truhlar, and B. C. Garrett, J. Chem. Phys. 77, 5955 (1982).
D. G. Truhlar, A. D. Isaacson, R. T. Skodje, and B. C. Garrett, J. Phys. Chem. 86. 2252 (1982).
D. K. Bondi, D. C. Clary, J. N. L. Connor, B. C. Garrett, and D. G. Truhlar, J. Chem. Phys. 76, 4986 (1982).
N. C. Blais, D. G. Truhlar, and B. C. Garrett, J. Chem. Phys. 78, 2363 (1983).
D. G. Truhlar, R. S. Grev, and B. C. Garrett, J. Phys. Chen. 87, 3415 (1983).
D. G. Truhlar, W. L. Hase, and J. T. Hynes, J. Phys. Chem. 87, 2664, 5523E (1983).
D. C. Clary, B. C. Garrett, and D. G. Truhlar, J. Chem. Phys. 78, 777 (1983).
B. C. Garrett, D. G. Truhlar, A. F. Wagner, and T. H. Dunning Jr., J. Chem. Phys. 78, 4400 (1983).
D. K. Bondi, J. N. L. Connor, B. C. Garrett, and D. G. Truhlar, J. Chem. Phys. 78, 5981 (1983).
D. G. Truhlar and B. C. Garrett, Annu. Rev. Phys. Chem. 35, 159 (1984).
B. C. Garrett and D. G. Truhlar, J. Chem. Phys. 81, 309 (1984).
B. C. Garrett and D. G. Truhlar, Int. J. Quantum Chem. 29, 1463 (1986).
B. C. Garrett, D. G. Truhlar, J. M. Bowman, A. F. Wagner, D. Robie, S. Arepalli, N. Presser, and R. J. Gordon, J. Am. Chem. Soc. 108, 3515 (1986).
B. C. Garrett, D. G. Truhlar, and G. C. Schatz, J. Am. Chem. Soc. 108, 2876 (1986).
D. G. Truhlar, F. B. Brown, R. Steckler, and A. D. Isaacson, in D. C. Clary (ed.) The Theory of Chemical Reaction Dynamics, D. Reidel, Dordrecht, 1986, p 285.
D. G. Truhlar and B. C. Garrett, J. Chim. Phys. Phys.-Chim. Biol. 84, 365 (1987).
B. C. Garrett and D. G. Truhlar, Int. J. Quantum Chem. 31, 81 (1987).
R. Steckler, K. J. Dykema, F. B. Brown, G. C. Hancock, D. G. Truhlar, and T. Valencich, J. Chem. Phys. 87, 7024 (1987).
T. Joseph, R. Steckler and D. G. Truhlar. J. Chem. Phvs. 87. 7036 (1987).
T. Joseph, D. G. Truhlar, and B. C. Garrett, J. Chem. Phys. 88, 6982 (1988).
S. C. Tucker and D. G. Truhlar, in J. Bertran and I. G. Csizmadia (eds.) New Theoretical Concepts for Understanding Organic Reactions, Kluwer, Dordrecht, 1989, p 291.
G. C. Lynch, P. Halvick, D. G. Truhlar, B. C. Garrett, D. W. Schwenke, and D. J. Kouri, Z. Naturf. 44a, 427 (1989).
G. C. Lynch, D. G. Truhlar, and B. C. Garrett, J. Chem. Phys. 90, 3102 (1989).
B. C. Garrett and D. G. Truhlar, J. Phys. Chem. 95, 10374 (1991).
V. S. Melissas, D. G. Truhlar, and B. C. Garrett, J. Chem. Phys. 96, 5758 (1992).
Y.-P. Liu, G. C. Lynch, T. N. Truong, D.-h. Lu, D. G. Truhlar, and B. C. Garrett, J. Am. Chem. Soc. 115, 2408 (1993).
A. D. Isaacson, D. G. Truhlar, S. N. Rai, R. Steckler, G. C. Hancock, B. C. Garrett, and M. J. Redmon, Comput. Phys. Commun. 47, 91 (1987).
D.-h. Lu, T. N. Truong, V. S. Melissas, G. C. Lynch, Y.-P. Liu, B. C. Garrett, R. Steckler, A. D. Isaacson, S. N. Rai, G. C. Hancock, J. C. Lauderdale, T. Joseph, and D. G. Truhlar, QCPE Bull. 12, 35 (1992).
D.-h. Lu, T. N. Truong, V. S. Melissas, G. C. Lynch, Y.-P. Liu, B. C. Garrett, R. Steclkler, A. D. Isaacson, S. N. Rai, G. C. Hancock, J. C. Lauderdale, T. Joseph, and D. G. Truhlar, Comput. Phys. Commun. 71, 235 (1992).
A. Tweedale and K. J. Laidler, J. Chem. Phys. 53, 2045 (1970).
B. C. Garrett and D. G. Truhlar, J. Am. Chem. Soc. 101, 4534 (1979).
P. Pechukas, in W. H. Miller (ed.) Dynamics of Molecular Collisions, Part B, Plenum, New York, 1976, p 269.
B. C. Garrett and D. G. Truhlar, J. Phys. Chem. 83, 200, 3058E (1979).
B. C. Garrett and D. G. Truhlar, J. Phys. Chem. 83, 2921 (1979).
B. C. Garrett, D. G. Truhlar, and R. S. Grev, J. Phys. Chem. 84, 1749 (1980).
R. A. Marcus, J. Chem. Phys. 45, 4493 (1966).
R. A. Marcus and M. E. Coltrin, J. Chem. Phys. 67, 2609 (1977).
B. C. Garrett and D. G. Truhlar, J. Chem. Phys. 79, 4931 (1983).
B. C. Garrett, T. Joseph, T. N. Truong, and D. G. Truhlar, Chem. Phys. 136, 271 (1989).
M. Page and J. W. McIver, Jr., J. Chem. Phys. 88, 15 (1988).
C. Doubleday Jr., J. W. McIver Jr., and M. Page, J. Phys. Chem. 92, 4367 (1988).
H. R. Schwarz, Numerical Analysis, Wiley, Chichester, 1989.
K. Ishida, K. Morokuma, and A. Komornicki, J. Chem. Phys. 66, 2153 (1977)
M.W. Schmidt, M. S. Gordon, and M. Dupuis, J. Am. Chem. Soc. 107, 2585 (1985).
T. H. Dunning Jr., E. Kraka, and R. A. Eades, Faraday Discuss. Chem. Soc. 84, 427 (1987).
B. C. Garrett, M. J. Redmon, R. Steckler, D. G. Truhlar, K. K. Baldridge, D. Bartol, M. W. Schmidt, and M. S. Gordon, J. Phys. Chem. 92, 1476 (1988).
J. Ischtwan and M. A. Collins, J. Chem. Phys. 89, 2881 (1988).
C. Gonzalez and H. B. Schlegel, J. Chem. Phys. 90, 2154 (1989)
C. Gonzalez and H. B. Schlegel, J. Phys. Chem. 94, 5523 (1990).
W. H. Miller, N. C. Handy, and J. E. Adams, J. Chem. Phys. 72, 99 (1980).
B. C. Garrett and D. G. Truhlar, J. Phys. Chem. 83, 1915 (1979).
A. D. Isaacson, D. G. Truhlar, K. Scanlon, and J. Overend, J. Chem. Phys. 75, 3017 (1981).
A. D. Isaacson and D. G. Truhlar, J. Chem. Phys. 75, 4090 (1981)
A. D. Isaacson and D. G. Truhlar, J. Chem. Phys. 80, 2888 (1984).
A. D. Isaacson and X.-G. Zhang, Theor. Chim. Acta 74, 493 (1988).
Q. Zhang, P. N. Day, and D. G. Truhlar, J. Chem. Phys. 98, 4948 (1993).
J. N. L. Connor, Chem. Phys. Lett. 4, 419 (1969).
G. C. Hancock, P. A. Rejto, R. Steckler, F. B. Brown, D. W. Schwenke, and D. G. Truhlar, J. Chem. Phys. 85, 4997 (1986).
R. Steckler, K. Dykema, F. B. Brown, D. G. Truhlar, and T. Valencich, J. Chem. Phys. 87, 7014 (1987).
D. G. Truhlar, J. Comp. Chem. 12, 266 (1991).
D. G. Truhlar and A. D. Isaacson, J. Chem. Phys. 94, 357 (1991).
H. H. Nielsen, Encycl. Phys. 37/1, 173 (1959).
M. A. Pariseau, I. Suzuki, and J. Overend, J. Chem. Phys. 42, 2335 (1965).
G. Amat, H. H. Nielsen, and G. Tarrago, Rotation-Vibration of Polyatomic Molecules, Marcel Dekker, New York, 1971.
D. G. Truhlar, R. W. Olson, A. C. Jeannotte, and J. Overend, J. Am. Chem. Soc. 98, 2373 (1976).
S. Califano, Vibrational States, Wiley, London, 1976.
D. Papousek and M. R. Aliev, Molecular Vibrational-Rotational Spectra, Elsevier, New York. 1982.
J. M. Bowman and A. F. Wagner, in D. C. Clary (ed.) The Theory of Chemical Reaction Dynamics, Reidel, Dordrecht, 1986, p 47.
F. London, Z. Elektrochem. 35, 552 (1929).
H. Eyring and J. Polanyi, Naturwissenschaften 18, 914 (1930)
H. Eyring and J. Polanyi, Z. Phys. Chem. B12, 279 (1931).
S. Sato, J. Chem. Phys. 23, 592 (1955).
C. A. Parr and D. G. Truhlar, J. Phys. Chem. 75, 1844 (1971).
W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York. 1986.
C. W. Bauschlicher, S. R. Langhoff, and P. R. Taylor, Adv. Chem. Phys. 77, 103 (1990) .
D. L. Bunker and M. D. Pattengill, J. Chem. Phys. 53, 3041 (1970).
D. R. McLaughlin and D. L. Thompson, J. Chem. Phys. 59, 4393 (1973).
L. M. Raff, J. Chem. Phys. 60, 2220 (1974).
N. Sathvarrurthy and L. M. Raff, J. Chem. Phys. 63, 464 (1975).
D. G. Ruhlar and C. J. Horowitz, J. Chem. Phys. 68, 2466 (1978)
D. G. ruhlar and C. J. Horowitz, 71, 1514E (1979).
R. Schinke and W. A. Lester, J. Chem. Phys. 70, 4893 (1979)
R. Schinke and W. A. Lester, J. Chem. Phys. 72, 3754 (1980).
S. P. Walch and T. H. Dunning, J. Chem. Phys. 72, 1303 (1980).
G. C. Schatz and H. Elgersma, Chem. Phys. Lett. 73, 21 (1980).
J. N. Murrell, S. Carter, S. C. Farantos, P. Huxley, A. J. C. Varandas, Molecular Potential Energy Functions, Wiley, New York, 1984.
A. J. C. Varandas, F. B. C. A. Mead, D. G. Truhlar, and N. C. Blais, J. Chem. Phys. 86, 6258 (1987).
G. C. Schatz, Rev. Mod. Phys. 61, 669 (1989).
N. C. Blais and D. G. Truhlar, J. Chem. Phys. 61, 4186 (1974)
N. C. Blais and D. G. Truhlar, 65, 3803E (1976).
D. G. Truhlar, B. C. Garrett, and N. C. Blais, J. Chem. Phys. 80, 232 (1984).
R. Steckler, D. G. Truhlar, and B. C. Garrett, J. Chem. Phys. 83, 2870 (1985).
N. C. Blais and D. G. Truhlar, J. Chem. Phys. 83, 5546 (1985).
A. D. Isaacson, J. Phys. Chem. 96, 531 (1992).
Y.-P. Liu, D.-h. Lu, A. Gonzalez-Lafont, D. G. Truhlar, and B. C. Garrett, J. Am. Chem. Soc. 115, 7806 (1993).
J. A. Pople and D. L. Beveridge, Approximate Molecular Orbital Theory, Mc-Graw Hill, New York, 1970.
M. J. S. Dewar and D. M. Storch, J. Am. Chem. Soc. 107, 3898 (1985).
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, S. N. Rai, G. C. Hancock, T. Joseph, and D. G. Truhlar, Comput. Phys. Commun. 75, 143 (1993).
R. C. Bingham, M. J. S. Dewar, and D. H. Lo, J. Am. Chem. Soc. 97, 1294 (1975).
M. J. S. Dewar and W. Thiel, J. Am. Chem. Soc. 99, 4899 (1977).
M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107. 3902 (1985).
J. J. P. Stewart, J. Comput. Chem. 10, 209, 221 (1989).
A. Gonzalez-Lafont, T. N. Truong, and D. G. Truhlar, J. Phys. Chem. 95, 4618 (1991).
A. A. Viggiano, J. Paschkewitz, R. A. Morris, J. F. Paulson, A. Gonzalez-Lafont, and D. G. Truhlar, J. Am. Chem. Soc. 113, 9404 (1991).
B. C. Garrett and C. F. Melius, in S. J. Formosinho, I. G. Csizmadia, and L. G. Arnaut (eds.) Theoretical and Computational Models for Organic Chemistry, Kluwer, Dordrecht, 1991, p 35.
A. D. Isaacson, L. Wang, and S. Scheiner, J. Phys. Chem. 97, 1765 (1993).
JANAF Thermochemical Tables, Natl. Stand. Ref. Data Ser. Natl. Bur. Stand. 37, (1970). (The exoergicity is obtained by removing zero point energy contributions from reactants and products.)
I. Glassman, Combustion, Academic Press, New York, 1977.
J. R. Creighton, J. Phys. Chem. 81, 2520 (1977).
N. J. Brown, K. H. Eberius, R. M. Fristom, K. H. Hoyermann, and H. Gg. Wagner, Combust. Flame 33, 151 (1978).
J. Warnatz, Sandia National Laboratories Report No. SAND83–8606, Livermore, CA (1983).
A. R. Ravishankara, J. M. Nicovich, R. L. Thompson, and F. P. Tully, J. Phys. Chem. 85, 2498 (1981).
G. Dixon-Lewis and D. J. Williams, Comp. Chem. Kinet. 17, 1 (1977).
N. Cohen and K. R. Westberg, Chemical Kinetic Data Sheets for High-Temperature Chemical Reactions, Aerospace Report No. ATR-82(7888)-3, El Segundo, CA, 1982.
J. E. Spencer, H. Endo, and G. P. Glass, Proc. 16th Symp. (Int.) Combustion, Combustion Institute, Pittsburgh, 1976, p 829.
G. C. Light and J. H. Matsumoto, Chem. Phys. Lett. 58, 578 (1978).
W Steinert, Ph.D. thesis. University of Göttingen, 1979.
R. Zellner and W. Steinert, Chem. hys. Lett. 81, 568 (1981).
G. P. Glass and B. K. Chaturvedi, J. Chem. Phys. 75, 2749 (1981).
D. G. Truhlar and A. D. Isaacson, J. Chem. Phys. 77, 3516 (1982).
M. H. Mok and J. C. Polanyi, J. Chem. Phys. 53, 4588 (1970).
S. P. Walch, T. H. Dunning Jr., F. W. Bobrowicz, and R. C. Raffenetti, J. Chem. Phys. 72, 406 (1980).
T. H. Dunning, S. P. Walch, and A. F. Wagner, in D. G. Truhlar (ed.) Potential Energy Surfaces and Dynamics Calculations, Plenum, New York, 1981, p 329.
G. C. Schatz and S. P. Walch, J. Chem. Phys. 72, 776 (1980).
G. C. Schatz and H. Elgersma, in D. G. Truhlar (ed.) Potential Energy Surfaces and Dynamics Calculations, Plenum, New York, 1981, p 311.
G. C. Schatz, J. Chem. Phys. 74, 1133 (1981).
O. Rashed and N. J. Brown, J. Chem. Phys. 82, 5506 (1985).
A. D. Isaacson, M. T. Sund, S. N. Rai, and D. G. Truhlar, J. Chem. Phys. 82, 1338 (1985).
G. Herzberg, Molecular Spectra and Molecular Structure. I. Spectra of Diatomic Molecules, Van Nostrand, Princeton, 1950.
R. J. Bartlett, I. Shavitt, and G. D. Purvis, J. Chem. Phys. 71, 281 (1979).
E. Kraka and T. H. Dunning, Jr., to be published.
T. H. Dunning, Jr., private communication.
D. G. Truhlar, unpublished calculations.
E. Kraka and T. H. Dunning, Jr., private communication.
A. D. Isaacson and S.-C. Hung, J. Chem. Phys. 101, 3928 (1994).
G. Simons, R. Parr, and J. M. Finlan, J. Chem. Phys. 59, 3229 (1973)
G. Simons. ibid. 61. 369 (1974).
L. B. Harding and W. C. Ermler, J. Comput. Chem. 6, 13 (1985)
W. C. Ermler, H. C. Hsieh, and L. B. Harding, Comput. Phys. Commun. 51, 257 (1988).
Statistical Analysis System, Release 6.06, SAS Institute, Inc., Cary, NC, 1989.
W. L. Hase, G. Mrowka, R. J. Brudzynski, and C. S. Sloane, J. Chem. Phys. 69, 3548 (1978).
W. L. Hase and K. C. Bhalla, J. Chem. Phys. 75, 2807 (1981).
R. J. Duchovic, W. L. Hase, and H. B. Schlegel, J. Phys. Chem. 88, 1339 (1984).
Z. Latajka and S. Scheiner, Int. J. Quantum. Chem. 29, 285 (1986).
S. Scheiner and Z. Latajka, J. Phys. Chem. 91, 724 (1987).
W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972).
M. J. Frisch, M. Head-Gordon, H. B. Schlegel, K. Raghavachari, J. S. Binkley, C. Gonzalez, D. J. DeFrees, D. J. Fox, R. A. Whiteside, R. Seeger, C. F. Melius, J. Baker, R. Martin, L. R. Kahn, J. J. P. Stewart, E. M. Fluder, S. Topiol, and J. A. Pople, GAUSSIAN 88, Gaussian, Inc., Pittsburgh, PA, 1988.
D. G. Truhlar, N. J. Kilpatrick, and B. C. Garrett, J. Chem. Phys. 78, 2438 (1983).
A. Gonzalez-Lafont, T. N. Truong, and D. G. Truhlar, J. Chem. Phys. 95, 8875 (1991).
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1995 Springer Science+Business Media Dordrecht
About this chapter
Cite this chapter
Isaacson, A.D. (1995). Using the Reaction Path Concept to Obtain Rate Constants From ab initio Calculations. In: Heidrich, D. (eds) The Reaction Path in Chemistry: Current Approaches and Perspectives. Understanding Chemical Reactivity, vol 16. Springer, Dordrecht. https://doi.org/10.1007/978-94-015-8539-2_9
Download citation
DOI: https://doi.org/10.1007/978-94-015-8539-2_9
Publisher Name: Springer, Dordrecht
Print ISBN: 978-90-481-4586-7
Online ISBN: 978-94-015-8539-2
eBook Packages: Springer Book Archive