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Volumn 97, Issue 1-4, 1997, Pages 317-323

Variational transition state theory without the minimum-energy path

(2) Villa, Jordi a,b Truhlar, Donald G a

a University of Minnesota ^* (United States)

b UNIVERSITAT AUTÒNOMA DE BARCELONA (Spain)

Author keywords

Dynamics; Free energy of activation; Optimization of dividing surface; Reaction path; Variational transition state theory

Indexed keywords

EID: 0031285838 PISSN: 1432881X EISSN: None Source Type: Journal
DOI: 10.1007/s002140050267 Document Type: Article

Times cited : (113)

References (67)

1
- 0010682622
- Pechukas P (1982) Ber Bunsenges Phys Chem 86:372
- (1982) Ber Bunsenges Phys Chem , vol.86 , pp. 372
- Pechukas, P.¹

2
- 33845551595
- Truhlar DG, Hase WL, Hynes JT (1983) J Phys Chem 87:2664, 5523(E)
- (1983) J Phys Chem , vol.87 , pp. 2664
- Truhlar, D.G.¹ Hase, W.L.² Hynes, J.T.³

3
- 0000651090
- Truhlar DG, Garrett BC (1984) Annu Rev Phys Chem 35, 159
- (1984) Annu Rev Phys Chem , vol.35 , pp. 159
- Truhlar, D.G.¹ Garrett, B.C.²

4
- 0004165224
- Harper & Row, New York
- Laidler KJ (1987) Chemical kinetics, 3rd edn. Harper & Row, New York
- (1987) Chemical Kinetics, 3rd Edn.
- Laidler, K.J.¹

5
- 0013484417
- McKee ML, Page M (1993) Rev Comp Chem 4:35
- (1993) Rev Comp Chem , vol.4 , pp. 35
- McKee, M.L.¹ Page, M.²

6
- 0028546237
- Page ML (1994) Comput Phys Commun 84:115
- (1994) Comput Phys Commun , vol.84 , pp. 115
- Page, M.L.¹

7
- 0011289191
- Garrett BC, Schenter GK (1994) Int Rev Phys Chem 13:263
- (1994) Int Rev Phys Chem , vol.13 , pp. 263
- Garrett, B.C.¹ Schenter, G.K.²

8
- 0030218764
- Truhlar DG, Garrett BC, Klippenstein SJ (1996) J Phys Chem 100:12771
- (1996) J Phys Chem , vol.100 , pp. 12771
- Truhlar, D.G.¹ Garrett, B.C.² Klippenstein, S.J.³

9
- 36849123019
- Wigner E (1937) J Chem Phys 5:720
- (1937) J Chem Phys , vol.5 , pp. 720
- Wigner, E.¹

10
- 0001250434
- Horiuti J (1938) Bull Chem Soc Jpn 13:210
- (1938) Bull Chem Soc Jpn , vol.13 , pp. 210
- Horiuti, J.¹

11
- 0002258918
- Keck JC (1967) Adv Chem Phys 13:85
- (1967) Adv Chem Phys , vol.13 , pp. 85
- Keck, J.C.¹

12
- 0001432896
- Bertran J, Czismadia I, (eds) Kluwer, Dordrecht
- Tucker SC, Truhlar DG (1989) In: Bertran J, Czismadia I, (eds) New theoretical concepts for understanding organic reactivity, Kluwer, Dordrecht, pp 291-346
- (1989) New Theoretical Concepts for Understanding Organic Reactivity , pp. 291-346
- Tucker, S.C.¹ Truhlar, D.G.²

13
- 33751391637
- Truhlar DG, Garrett BC (1992) J Phys Chem 96:6515
- (1992) J Phys Chem , vol.96 , pp. 6515
- Truhlar, D.G.¹ Garrett, B.C.²

14
- 0001674168
- Garrett BC, Truhlar DG (1979) J Chem Phys 70:1593
- (1979) J Chem Phys , vol.70 , pp. 1593
- Garrett, B.C.¹ Truhlar, D.G.²

15
- 1542315809
- Garrett BC, Truhlar DG (1979) J Phys Chem 83:1052
- (1979) J Phys Chem , vol.83 , pp. 1052
- Garrett, B.C.¹ Truhlar, D.G.²

16
- 0642288734
- Garrett BC, Truhlar DG (1979) J Phys Chem 83:1079 (1983) 87:4553(E)
- (1979) J Phys Chem , vol.83 , pp. 1079
- Garrett, B.C.¹ Truhlar, D.G.²

17
- 0642288734
- Garrett BC, Truhlar DG (1979) J Phys Chem 83:1079 (1983) 87:4553(E)
- (1983) J Phys Chem , vol.87

18
- 33845559335
- Garrett BC, Truhlar DG (1979) J Am Chem Soc 101:4534
- (1979) J Am Chem Soc , vol.101 , pp. 4534
- Garrett, B.C.¹ Truhlar, D.G.²

19
- 36849107303
- Shavitt I (1968) J Chem Phys 49:4048
- (1968) J Chem Phys , vol.49 , pp. 4048
- Shavitt, I.¹

20
- 33947293427
- Truhlar DG, Kuppermann A (1971) J Am Chem Soc 93:1840
- (1971) J Am Chem Soc , vol.93 , pp. 1840
- Truhlar, D.G.¹ Kuppermann, A.²

21
- 33845890304
- Truhlar DG, Kuppermann A (1972) J Chem Phys 56:2232
- (1972) J Chem Phys , vol.56 , pp. 2232
- Truhlar, D.G.¹ Kuppermann, A.²

22
- 0002646601
- Daudel R, Pullman B, (eds) Reidel, Dordrecht
- Fukui K (1974) In: Daudel R, Pullman B, (eds) The world of quantum chemistry. Reidel, Dordrecht, p 113
- (1974) The World of Quantum Chemistry , pp. 113
- Fukui, K.¹

23
- 33845555519
- Truhlar DG, Isaacson AD, Skodje RT, Garrett BC (1982) J Phys Chem 86:2252; (1983) 87:4554(E)
- (1982) J Phys Chem , vol.86 , pp. 2252
- Truhlar, D.G.¹ Isaacson, A.D.² Skodje, R.T.³ Garrett, B.C.⁴

24
- 33845555519
- Truhlar DG, Isaacson AD, Skodje RT, Garrett BC (1982) J Phys Chem 86:2252; (1983) 87:4554(E)
- (1983) J Phys Chem , vol.87

25
- 0002039609
- Garrett BC, Truhlar DG (1984) J Chem Phys 81:309
- (1984) J Chem Phys , vol.81 , pp. 309
- Garrett, B.C.¹ Truhlar, D.G.²

26
- 0001598304
- Garrett BC, Truhlar DG, Schatz GC (1986) J Am Chem Soc 108:2876
- (1986) J Am Chem Soc , vol.108 , pp. 2876
- Garrett, B.C.¹ Truhlar, D.G.² Schatz, G.C.³

27
- 0042917443
- Garrett BC, Truhlar DG (1991) J Phys Chem 95:10374
- (1991) J Phys Chem , vol.95 , pp. 10374
- Garrett, B.C.¹ Truhlar, D.G.²

28
- 36449006284
- Melissas VS. Truhlar DG (1993) J Chem Phys 99:3542
- (1993) J Chem Phys , vol.99 , pp. 3542
- Melissas, V.S.¹ Truhlar, D.G.²

29
- 33645439140
- Mielke SL, Lynch GC, Truhlar DG, Schwenke DW (1994) J Phys Chem 98:8000
- (1994) J Phys Chem , vol.98 , pp. 8000
- Mielke, S.L.¹ Lynch, G.C.² Truhlar, D.G.³ Schwenke, D.W.⁴

30
- 33750105711
- Mielke SL, Allison TC, Truhlar DG, Schwenke DW (1996) J Phys Chem 100:13588
- (1996) J Phys Chem , vol.100 , pp. 13588
- Mielke, S.L.¹ Allison, T.C.² Truhlar, D.G.³ Schwenke, D.W.⁴

31
- 33847016379
- Natanson GA, Garrett BC, Truong TN, Joseph T, Truhlar DG (1991) J Chem Phys 94:7875
- (1991) J Chem Phys , vol.94 , pp. 7875
- Natanson, G.A.¹ Garrett, B.C.² Truong, T.N.³ Joseph, T.⁴ Truhlar, D.G.⁵

32
- 36449008542
- Jackels CF, Gu Z, Truhlar DG (1995) J Chem Phys 102:3188
- (1995) J Chem Phys , vol.102 , pp. 3188
- Jackels, C.F.¹ Gu, Z.² Truhlar, D.G.³

33
- 0001748868
- Nguyen KA, Jackels CF, Truhlar DG (1996) J Chem Phys 104:6491
- (1996) J Chem Phys , vol.104 , pp. 6491
- Nguyen, K.A.¹ Jackels, C.F.² Truhlar, D.G.³

34
- 33845523000
- Truhlar DG, Isaacson AD (1991) J Chem Phys 94:357
- (1991) J Chem Phys , vol.94 , pp. 357
- Truhlar, D.G.¹ Isaacson, A.D.²

35
- 0010724793
- Kuhler KM, Truhlar DG, Isaacson AD (1996) J Chem Phys 104:4664
- (1996) J Chem Phys , vol.104 , pp. 4664
- Kuhler, K.M.¹ Truhlar, D.G.² Isaacson, A.D.³

36
- 33846222166
- Melissas VS, Truhlar DG, Garrett BC (1992) J Chem Phys 96:5758
- (1992) J Chem Phys , vol.96 , pp. 5758
- Melissas, V.S.¹ Truhlar, D.G.² Garrett, B.C.³

37
- 0002000203
- Baer M (ed) CRC Press, Boca Raton Fla
- Truhlar DG, Isaacson AD, Garrett BC (1985) In: Baer M (ed) Theory of chemical reaction dynamics, vol 4. CRC Press, Boca Raton Fla, pp 65-137
- (1985) Theory of Chemical Reaction Dynamics , vol.4 , pp. 65-137
- Truhlar, D.G.¹ Isaacson, A.D.² Garrett, B.C.³

38
- 0003993379
- Truhlar DG (ed) Plenum. New York
- Rothman MJ, Lohr LL Jr., Ewig CS, van Wazer JR (1981) Truhlar DG (ed) Potential energy surfaces and dynamics calculations. Plenum. New York, pp 653-660
- (1981) Potential Energy Surfaces and Dynamics Calculations , pp. 653-660
- Rothman, M.J.¹ Lohr L.L., Jr.² Ewig, C.S.³ Van Wazer, J.R.⁴

39
- 0000649188
- Sleekler R, Truhlar DG (1990) J Chem Phys 93:6570
- (1990) J Chem Phys , vol.93 , pp. 6570
- Sleekler, R.¹ Truhlar, D.G.²

40
- 0005771624
- Heidrich D (ed) Dordrecht
- Heidrich D (1995) In: Heidrich D (ed) The reaction path in chemistry, Dordrecht, pp 1-10
- (1995) The Reaction Path in Chemistry , pp. 1-10
- Heidrich, D.¹

41
- 0000618150
- Hoffman DK, Nord RS, Ruedenberg K (1986) Theor Chim Acta 69:265
- (1986) Theor Chim Acta , vol.69 , pp. 265
- Hoffman, D.K.¹ Nord, R.S.² Ruedenberg, K.³

42
- 0041106638
- Jørgensen P, Jensen HJA, Helgaker T (1988) Theor Chim Acta 73:55
- (1988) Theor Chim Acta , vol.73 , pp. 55
- Jørgensen, P.¹ Jensen, H.J.A.² Helgaker, T.³

43
- 0003027034
- Shida N, Almlöf JE, Barbara PF (1989) Theor Chim Acta 76:7
- (1989) Theor Chim Acta , vol.76 , pp. 7
- Shida, N.¹ Almlöf, J.E.² Barbara, P.F.³

44
- 0000833316
- Quapp W (1989) Theor Chim Acta 75:447
- (1989) Theor Chim Acta , vol.75 , pp. 447
- Quapp, W.¹

45
- 0010724413
- Heidrich D (ed) Kluwer, Dordrecht
- Quapp W (1995) In: Heidrich D (ed) The reaction path in chemistry. Kluwer, Dordrecht pp 96-107; Quapp W, Imig O, Heidrich D (1995) In: Heidrich D (ed) The reaction path in chemistry. Kluwer, Dordrecht pp 130-160
- (1995) The Reaction Path in Chemistry , pp. 96-107
- Quapp, W.¹

46
- 0010673594
- Heidrich D (ed) Kluwer, Dordrecht
- Quapp W (1995) In: Heidrich D (ed) The reaction path in chemistry. Kluwer, Dordrecht pp 96-107; Quapp W, Imig O, Heidrich D (1995) In: Heidrich D (ed) The reaction path in chemistry. Kluwer, Dordrecht pp 130-160
- (1995) The Reaction Path in Chemistry , pp. 130-160
- Quapp, W.¹ Imig, O.² Heidrich, D.³

47
- 36749113886
- Isaacson AD, Truhlar DG (1982) J Chem Phys 76:1380
- (1982) J Chem Phys , vol.76 , pp. 1380
- Isaacson, A.D.¹ Truhlar, D.G.²

48
- 36749120357
- Miller WH, Handy NC, Adams JE (1980) J Chem Phys 72:99
- (1980) J Chem Phys , vol.72 , pp. 99
- Miller, W.H.¹ Handy, N.C.² Adams, J.E.³

49
- 84986532503
- Lu Dh, Zhao M, Truhlar DG (1991) J Comput Chem 12:376
- (1991) J Comput Chem , vol.12 , pp. 376
- Lu, D.¹ Zhao, M.² Truhlar, D.G.³

50
- 0001082165
- Lu Dh, Truhlar DG (1993) J Chem Phys 99:2723
- (1993) J Chem Phys , vol.99 , pp. 2723
- Lu, D.¹ Truhlar, D.G.²

51
- 0004161838
- Cambridge University Press, Cambridge
- Press WH, Teukolsky SA, Vetterling WT, Flannery BP (1992) In: Numerical recipes in FORTRAN, 2nd edn. Cambridge University Press, Cambridge (a) 413-417, (b) 57
- (1992) Numerical Recipes in FORTRAN, 2nd Edn. , pp. 413-417
- Press, W.H.¹ Teukolsky, S.A.² Vetterling, W.T.³ Flannery, B.P.⁴

52
- 0004161838
- Cambridge University Press, Cambridge
- Press WH, Teukolsky SA, Vetterling WT, Flannery BP (1992) In: Numerical recipes in FORTRAN, 2nd edn. Cambridge University Press, Cambridge (a) 413-417, (b) 57
- (1992) Numerical Recipes in FORTRAN, 2nd Edn. , pp. 57
- Press, W.H.¹ Teukolsky, S.A.² Vetterling, W.T.³ Flannery, B.P.⁴

53
- 0026914573
- Lu Dh, Truong TN, Melissas VS, Lynch GC, Liu Y-P, Garrett BC, Sleekler R, Isaacson AD, Rai SN, Hancock GC, Lauderdale JG, Joseph T, Truhlar DG (1992) Comput Phys Commun 71:235
- (1992) Comput Phys Commun , vol.71 , pp. 235
- Lu, D.¹ Truong, T.N.² Melissas, V.S.³ Lynch, G.C.⁴ Liu, Y.-P.⁵ Garrett, B.C.⁶ Sleekler, R.⁷ Isaacson, A.D.⁸ Rai, S.N.⁹ Hancock, G.C.¹⁰ Lauderdale, J.G.¹¹ Joseph, T.¹² Truhlar, D.G.¹³

54
- 58149325341
- Sleekler R, Hu W-P, Liu Y-P, Lynch GC, Garrett BC, Isaacson AD, Melissas V, Lu D-h, Truong TN, Rai SN. Hancock GC, Lauderdale JG, Joseph T, Truhlar DG (1995) Comput Phys Commun 88:341
- (1995) Comput Phys Commun , vol.88 , pp. 341
- Sleekler, R.¹ Hu, W.-P.² Liu, Y.-P.³ Lynch, G.C.⁴ Garrett, B.C.⁵ Isaacson, A.D.⁶ Melissas, V.⁷ Lu, D.-H.⁸ Truong, T.N.⁹ Rai, S.N.¹⁰ Hancock, G.C.¹¹ Lauderdale, J.G.¹² Joseph, T.¹³ Truhlar, D.G.¹⁴

55
- 0003945128
- University of Minnesota, Minneapolis, Minn, (unpublished)
- Sleekler R, Chuang Y-Y, Coitiño EL, Hu W-P, Liu Y-P, Lynch GC, Nguyen KA, Jackets CF, Gu MZ, Rossi L, Fast P, Clayton S, Melfssas VS, Garrett BC, Isaacson AD, Truhlar DG (1996) POLYRATE, version 7.0, University of Minnesota, Minneapolis, Minn, (unpublished)
- (1996) POLYRATE, Version 7.0
- Sleekler, R.¹ Chuang, Y.-Y.² Coitiño, E.L.³ Hu, W.-P.⁴ Liu, Y.-P.⁵ Lynch, G.C.⁶ Nguyen, K.A.⁷ Jackets, C.F.⁸ Gu, M.Z.⁹ Rossi, L.¹⁰ Fast, P.¹¹ Clayton, S.¹² Melfssas, V.S.¹³ Garrett, B.C.¹⁴ Isaacson, A.D.¹⁵ Truhlar, D.G.¹⁶

56
- 10044243762
- Walch SP, Dunning TH Jr (1980) J Chem Phys 72:1303; Schatz GC, Elgersma H (1980) Chem Phys Lett 73:21
- (1980) J Chem Phys , vol.72 , pp. 1303
- Walch, S.P.¹ Dunning T.H., Jr.²

57
- 78751483165
- Walch SP, Dunning TH Jr (1980) J Chem Phys 72:1303; Schatz GC, Elgersma H (1980) Chem Phys Lett 73:21
- (1980) Chem Phys Lett , vol.73 , pp. 21
- Schatz, G.C.¹ Elgersma, H.²

58
- 84873055189
- Wiley, New York
- Hehre WJ, Radom L, Schleyer PVR, Pople JA (1986) Ab initio molecular orbital theory. Wiley, New York
- (1986) Ab Initio Molecular Orbital Theory
- Hehre, W.J.¹ Radom, L.² Schleyer, P.V.R.³ Pople, J.A.⁴

59
- 33750614386
- Gonzalez C, Schlegel HB (1990) J Phys Chem 94:5523
- (1990) J Phys Chem , vol.94 , pp. 5523
- Gonzalez, C.¹ Schlegel, H.B.²

60
- 3943081868
- Chen Z (1989) Theor Chim Acta 75:481
- (1989) Theor Chim Acta , vol.75 , pp. 481
- Chen, Z.¹

61
- 0000674373
- Garrett BC, Truhlar DG, Grev RS, Maanuson AW (1980) J Phys Chem 84:1730; (1983) 87:4554(E)
- (1980) J Phys Chem , vol.84 , pp. 1730
- Garrett, B.C.¹ Truhlar, D.G.² Grev, R.S.³ Maanuson, A.W.⁴

62
- 0000674373
- Garrett BC, Truhlar DG, Grev RS, Maanuson AW (1980) J Phys Chem 84:1730; (1983) 87:4554(E)
- (1983) J Phys Chem , vol.87

63
- 79954585410
- Liu Y-P, Lynch GC, Truong TN, Lu D-h, Truhlar DG, Garrett BC (1993) J Am Chem Soc 115:2408
- (1993) J Am Chem Soc , vol.115 , pp. 2408
- Liu, Y.-P.¹ Lynch, G.C.² Truong, T.N.³ Lu, D.-H.⁴ Truhlar, D.G.⁵ Garrett, B.C.⁶

64
- 0001550547
- Truhlar DG, Kilpatrick NJ, Garrett BC (1983) J Chem Phys 78:2438
- (1983) J Chem Phys , vol.78 , pp. 2438
- Truhlar, D.G.¹ Kilpatrick, N.J.² Garrett, B.C.³

65
- 0345116888
- González-Lafont A, Truong TN, Truhlar DG (1991) J Chem Phys 95:8875
- (1991) J Chem Phys , vol.95 , pp. 8875
- González-Lafont, A.¹ Truong, T.N.² Truhlar, D.G.³

66
- 32544451460
- Melissas VS, Truhlar DG (1993) J Chem Phys 99:1013
- (1993) J Chem Phys , vol.99 , pp. 1013
- Melissas, V.S.¹ Truhlar, D.G.²

67
- 1542345906
- Melissas VS, Truhlar DG (1994) J Phys Chem 98:875
- (1994) J Phys Chem , vol.98 , pp. 875
- Melissas, V.S.¹ Truhlar, D.G.²

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