SCOPUS 정보 검색 플랫폼

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 53, Issue 8, 1997, Pages 1285-1299

Limitations of ab initio molecular dynamics simulations of simple reactions: F + H2 as a prototype

(6) Da Silva, Antônio J R a Cheng, Hsiu Yao a,b Gibson, Douglas A a Sorge, Kathy L a Liu, Zhihua a,c Carter, Emily A a

a UNIVERSITY OF CALIFORNIA (United States)

b TUNGHAI UNIVERSITY (Taiwan)

c ACCELRYS INC (United States)

Author keywords

Keywords: Molecular dynamics; Prototype; Transition state

Indexed keywords

EID: 0040832778 PISSN: 13861425 EISSN: None Source Type: Journal
DOI: 10.1016/S1386-1425(97)89474-7 Document Type: Article

Times cited : (11)

References (44)

1
- 0000157338
- E. Wurzberg and P.L. Houston, J. Chem. Phys., 72 (1980) 4811.
- (1980) J. Chem. Phys. , vol.72 , pp. 4811
- Wurzberg, E.¹ Houston, P.L.²

2
- 0000251793
- R.F. Heidner III, J.F. Bott, C.E. Gardner and J.E. Melzer, J. Chem. Phys., 72 (1980) 4815.
- (1980) J. Chem. Phys. , vol.72 , pp. 4815
- Heidner R.F. III¹ Bott, J.F.² Gardner, C.E.³ Melzer, J.E.⁴

3
- 0000586537
- R. Atkinson, D.L. Baulch, R.A. Cox, R.F. Hampson Jr., S.A. Ferr and J. Troe, J. Phys. Chem. Ref. Data, 18 (1989) 88.
- (1989) J. Phys. Chem. Ref. Data , vol.18 , pp. 88
- Atkinson, R.¹ Baulch, D.L.² Cox, R.A.³ Hampson R.F., Jr.⁴ Ferr, S.A.⁵ Troe, J.⁶

4
- 36549092162
- D.M. Neumark, A.M. Wodtke, G.N. Robinson, C.C. Hayden and Y.T. Lee, J. Chem. Phys., 82 (1985) 3045.
- (1985) J. Chem. Phys. , vol.82 , pp. 3045
- Neumark, D.M.¹ Wodtke, A.M.² Robinson, G.N.³ Hayden, C.C.⁴ Lee, Y.T.⁵

5
- 36549090720
- D.M. Neumark, A.M. Wodtke, G.N. Robinson, C.C. Hayden, K. Shobatake, R.K. Sparks, T.P. Schafer and Y.T. Lee, J. Chem. Phys., 82 (1985) 3067.
- (1985) J. Chem. Phys. , vol.82 , pp. 3067
- Neumark, D.M.¹ Wodtke, A.M.² Robinson, G.N.³ Hayden, C.C.⁴ Shobatake, K.⁵ Sparks, R.K.⁶ Schafer, T.P.⁷ Lee, Y.T.⁸

6
- 0040456800
- M. Faubel, B. Martínez-Haya, L.Y. Rusin, U. Tappe, J.P. Toennies, F.J. Aoiz and L. Bañares, Chem. Phys., 207 (1996) 245.
- (1996) Chem. Phys. , vol.207 , pp. 245
- Faubel, M.¹ Martínez-Haya, B.² Rusin, L.Y.³ Tappe, U.⁴ Toennies, J.P.⁵ Aoiz, F.J.⁶ Bañares, L.⁷

7
- 0040456799
- F.J. Aoiz, L. Bañares, M. Faubel, B. Martínez-Haya, L.Y. Rusin, U. Tappe and J.P. Toennies, Chem. Phys., 207 (1996) 227.
- (1996) Chem. Phys. , vol.207 , pp. 227
- Aoiz, F.J.¹ Bañares, L.² Faubel, M.³ Martínez-Haya, B.⁴ Rusin, L.Y.⁵ Tappe, U.⁶ Toennies, J.P.⁷

8
- 36449003542
- M. Faubel, L.Y. Rusin, S. Schlemmer, F. Sondermann, U. Tappe and J.P. Toennies, J. Chem. Phys., 101 (1994) 2106.
- (1994) J. Chem. Phys. , vol.101 , pp. 2106
- Faubel, M.¹ Rusin, L.Y.² Schlemmer, S.³ Sondermann, F.⁴ Tappe, U.⁵ Toennies, J.P.⁶

9
- 36549100836
- A. Weaver, R.B. Metz, S.E. Bradforth and D.M. Neumark, J. Chem. Phys., 93 (1990) 5352.
- (1990) J. Chem. Phys. , vol.93 , pp. 5352
- Weaver, A.¹ Metz, R.B.² Bradforth, S.E.³ Neumark, D.M.⁴

10
- 0001421334
- S.E. Bradforth, D.W. Arnold, D.M. Neumark and D.E. Manolopoulos, J. Chem. Phys., 99 (1993) 6345.
- (1993) J. Chem. Phys. , vol.99 , pp. 6345
- Bradforth, S.E.¹ Arnold, D.W.² Neumark, D.M.³ Manolopoulos, D.E.⁴

11
- 23444458070
- D.E. Manolopoulos, K. Stark, H.-J. Werner, D.W. Arnold, S.E. Bradforth and D.M. Neumark, Science, 262 (1993) 1852.
- (1993) Science , vol.262 , pp. 1852
- Manolopoulos, D.E.¹ Stark, K.² Werner, H.-J.³ Arnold, D.W.⁴ Bradforth, S.E.⁵ Neumark, D.M.⁶

12
- 0013678502
- and references therein
- H.F. Schaefer III, J. Phys. Chem., 89 (1985) 5336, and references therein.
- (1985) J. Phys. Chem. , vol.89 , pp. 5336
- Schaefer H.F. III¹

13
- 0001206691
- C.W. Baushlicher, Jr., S.P. Walch, S.R. Langhoff, P.R. Taylor and R.L. Jaffe, J. Chem. Phys., 88 (1988) 1743.
- (1988) J. Chem. Phys. , vol.88 , pp. 1743
- Baushlicher C.W., Jr.¹ Walch, S.P.² Langhoff, S.R.³ Taylor, P.R.⁴ Jaffe, R.L.⁵

14
- 0000873177
- P.J. Knowles, K. Stark and H.-J. Werner, Chem. Phys. Lett., 185 (1991) 555.
- (1991) Chem. Phys. Lett. , vol.185 , pp. 555
- Knowles, P.J.¹ Stark, K.² Werner, H.-J.³

15
- 0000986547
- F.J. Aoiz, L. Bañares, V.J. Herrero, V.S. Rábanos, K. Stark and H.-J. Werner, J. Phys. Chem., 98 (1994) 10665; Chem. Phys. Lett., 223 (1994) 215.
- (1994) J. Phys. Chem. , vol.98 , pp. 10665
- Aoiz, F.J.¹ Bañares, L.² Herrero, V.J.³ Rábanos, V.S.⁴ Stark, K.⁵ Werner, H.-J.⁶

16
- 33644873058
- F.J. Aoiz, L. Bañares, V.J. Herrero, V.S. Rábanos, K. Stark and H.-J. Werner, J. Phys. Chem., 98 (1994) 10665; Chem. Phys. Lett., 223 (1994) 215.
- (1994) Chem. Phys. Lett. , vol.223 , pp. 215

17
- 29144529262
- E. Rosenman, S. Hochman-Kowal, A. Persky and M. Baer, J. Phys. Chem., 99 (1995) 16523; Chem. Phys. Lett., 239 (1995) 141.
- (1995) J. Phys. Chem. , vol.99 , pp. 16523
- Rosenman, E.¹ Hochman-Kowal, S.² Persky, A.³ Baer, M.⁴

18
- 4143090467
- E. Rosenman, S. Hochman-Kowal, A. Persky and M. Baer, J. Phys. Chem., 99 (1995) 16523; Chem. Phys. Lett., 239 (1995) 141.
- (1995) Chem. Phys. Lett. , vol.239 , pp. 141

19
- 0001385389
- M. Baer, M. Faubel, B. Martinez-Haya, L.Y. Rusin, U. Tappe, J.P. Toennies, K. Stark and H.J. Werner, J. Chem. Phys., 104 (1996) 2743.
- (1996) J. Chem. Phys. , vol.104 , pp. 2743
- Baer, M.¹ Faubel, M.² Martinez-Haya, B.³ Rusin, L.Y.⁴ Tappe, U.⁵ Toennies, J.P.⁶ Stark, K.⁷ Werner, H.J.⁸

20
- 0001126451
- and references therein
- K. Stark and H.-J. Werner, J. Chem. Phys., 104 (1996) 6515, and references therein.
- (1996) J. Chem. Phys. , vol.104 , pp. 6515
- Stark, K.¹ Werner, H.-J.²

21
- 0001764982
- J.F. Castillo, D.E. Manolopoulos, K. Stark and H.J. Werner, J. Chem. Phys., 104 (1996) 6531.
- (1996) J. Chem. Phys. , vol.104 , pp. 6531
- Castillo, J.F.¹ Manolopoulos, D.E.² Stark, K.³ Werner, H.J.⁴

22
- 0030570281
- C.L. Russel and D.E. Manolopoulos, Chem. Phys. Lett., 256 (1996) 465.
- (1996) Chem. Phys. Lett. , vol.256 , pp. 465
- Russel, C.L.¹ Manolopoulos, D.E.²

23
- 11744277375
- D.M. Neumark, Acc. Chem. Res., 26 (1993) 33.
- (1993) Acc. Chem. Res. , vol.26 , pp. 33
- Neumark, D.M.¹

24
- 0002845155
- R.B. Metz, S.L. Bradforth and D.M. Neumark, Adv. Chem. Phys., 81 (1992) 1.
- (1992) Adv. Chem. Phys. , vol.81 , pp. 1
- Metz, R.B.¹ Bradforth, S.L.² Neumark, D.M.³

25
- 0003451443
- Clarendon Press, Oxford
- M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids, Clarendon Press, Oxford, 1987.
- (1987) Computer Simulation of Liquids
- Allen, M.P.¹ Tildesley, D.J.²

26
- 0030572597
- T.J. Martinez and R.D. Levine, Chem. Phys. Lett., 259 (1996) 252.
- (1996) Chem. Phys. Lett. , vol.259 , pp. 252
- Martinez, T.J.¹ Levine, R.D.²

27
- 4243606192
- R. Car and M. Parrinello, Phys. Rev. Lett., 55 (1985) 2471.
- (1985) Phys. Rev. Lett. , vol.55 , pp. 2471
- Car, R.¹ Parrinello, M.²

28
- 0001372051
- B. Hartke and E.A. Carter, Chem. Phys. Lett., 189 (1992) 358; B. Hartke and E.A. Carter, J. Chem. Phys., 97 (1992) 6569; B. Hartke and E.A. Carter, Chem. Phys. Lett., 216 (1993) 324; B. Hartke, D.A. Gibson and E.A. Carter, Int. J. Quantum Chem., 45 (1993) 59; D.A. Gibson and E.A. Carter, J. Phys. Chem., 97 (1993) 13429; Z. Liu, L.E. Carter and E.A. Carter, J. Phys. Chem., 99 (1995) 4355; D.A. Gibson, I.V. Ionova and E.A. Carter, Chem. Phys. Lett., 240 (1995) 261; D.A. Gibson and E.A. Carter, Mol. Phys., 89 (1996) 1265.
- (1992) Chem. Phys. Lett. , vol.189 , pp. 358
- Hartke, B.¹ Carter, E.A.²

29
- 33947720487
- B. Hartke and E.A. Carter, Chem. Phys. Lett., 189 (1992) 358; B. Hartke and E.A. Carter, J. Chem. Phys., 97 (1992) 6569; B. Hartke and E.A. Carter, Chem. Phys. Lett., 216 (1993) 324; B. Hartke, D.A. Gibson and E.A. Carter, Int. J. Quantum Chem., 45 (1993) 59; D.A. Gibson and E.A. Carter, J. Phys. Chem., 97 (1993) 13429; Z. Liu, L.E. Carter and E.A. Carter, J. Phys. Chem., 99 (1995) 4355; D.A. Gibson, I.V. Ionova and E.A. Carter, Chem. Phys. Lett., 240 (1995) 261; D.A. Gibson and E.A. Carter, Mol. Phys., 89 (1996) 1265.
- (1992) J. Chem. Phys. , vol.97 , pp. 6569
- Hartke, B.¹ Carter, E.A.²

30
- 3943100466
- B. Hartke and E.A. Carter, Chem. Phys. Lett., 189 (1992) 358; B. Hartke and E.A. Carter, J. Chem. Phys., 97 (1992) 6569; B. Hartke and E.A. Carter, Chem. Phys. Lett., 216 (1993) 324; B. Hartke, D.A. Gibson and E.A. Carter, Int. J. Quantum Chem., 45 (1993) 59; D.A. Gibson and E.A. Carter, J. Phys. Chem., 97 (1993) 13429; Z. Liu, L.E. Carter and E.A. Carter, J. Phys. Chem., 99 (1995) 4355; D.A. Gibson, I.V. Ionova and E.A. Carter, Chem. Phys. Lett., 240 (1995) 261; D.A. Gibson and E.A. Carter, Mol. Phys., 89 (1996) 1265.
- (1993) Chem. Phys. Lett. , vol.216 , pp. 324
- Hartke, B.¹ Carter, E.A.²

31
- 84990642715
- B. Hartke and E.A. Carter, Chem. Phys. Lett., 189 (1992) 358; B. Hartke and E.A. Carter, J. Chem. Phys., 97 (1992) 6569; B. Hartke and E.A. Carter, Chem. Phys. Lett., 216 (1993) 324; B. Hartke, D.A. Gibson and E.A. Carter, Int. J. Quantum Chem., 45 (1993) 59; D.A. Gibson and E.A. Carter, J. Phys. Chem., 97 (1993) 13429; Z. Liu, L.E. Carter and E.A. Carter, J. Phys. Chem., 99 (1995) 4355; D.A. Gibson, I.V. Ionova and E.A. Carter, Chem. Phys. Lett., 240 (1995) 261; D.A. Gibson and E.A. Carter, Mol. Phys., 89 (1996) 1265.
- (1993) Int. J. Quantum Chem. , vol.45 , pp. 59
- Hartke, B.¹ Gibson, D.A.² Carter, E.A.³

32
- 0000530285
- B. Hartke and E.A. Carter, Chem. Phys. Lett., 189 (1992) 358; B. Hartke and E.A. Carter, J. Chem. Phys., 97 (1992) 6569; B. Hartke and E.A. Carter, Chem. Phys. Lett., 216 (1993) 324; B. Hartke, D.A. Gibson and E.A. Carter, Int. J. Quantum Chem., 45 (1993) 59; D.A. Gibson and E.A. Carter, J. Phys. Chem., 97 (1993) 13429; Z. Liu, L.E. Carter and E.A. Carter, J. Phys. Chem., 99 (1995) 4355; D.A. Gibson, I.V. Ionova and E.A. Carter, Chem. Phys. Lett., 240 (1995) 261; D.A. Gibson and E.A. Carter, Mol. Phys., 89 (1996) 1265.
- (1993) J. Phys. Chem. , vol.97 , pp. 13429
- Gibson, D.A.¹ Carter, E.A.²

33
- 0001610303
- B. Hartke and E.A. Carter, Chem. Phys. Lett., 189 (1992) 358; B. Hartke and E.A. Carter, J. Chem. Phys., 97 (1992) 6569; B. Hartke and E.A. Carter, Chem. Phys. Lett., 216 (1993) 324; B. Hartke, D.A. Gibson and E.A. Carter, Int. J. Quantum Chem., 45 (1993) 59; D.A. Gibson and E.A. Carter, J. Phys. Chem., 97 (1993) 13429; Z. Liu, L.E. Carter and E.A. Carter, J. Phys. Chem., 99 (1995) 4355; D.A. Gibson, I.V. Ionova and E.A. Carter, Chem. Phys. Lett., 240 (1995) 261; D.A. Gibson and E.A. Carter, Mol. Phys., 89 (1996) 1265.
- (1995) J. Phys. Chem. , vol.99 , pp. 4355
- Liu, Z.¹ Carter, L.E.² Carter, E.A.³

34
- 0001682076
- B. Hartke and E.A. Carter, Chem. Phys. Lett., 189 (1992) 358; B. Hartke and E.A. Carter, J. Chem. Phys., 97 (1992) 6569; B. Hartke and E.A. Carter, Chem. Phys. Lett., 216 (1993) 324; B. Hartke, D.A. Gibson and E.A. Carter, Int. J. Quantum Chem., 45 (1993) 59; D.A. Gibson and E.A. Carter, J. Phys. Chem., 97 (1993) 13429; Z. Liu, L.E. Carter and E.A. Carter, J. Phys. Chem., 99 (1995) 4355; D.A. Gibson, I.V. Ionova and E.A. Carter, Chem. Phys. Lett., 240 (1995) 261; D.A. Gibson and E.A. Carter, Mol. Phys., 89 (1996) 1265.
- (1995) Chem. Phys. Lett. , vol.240 , pp. 261
- Gibson, D.A.¹ Ionova, I.V.² Carter, E.A.³

35
- 0001374171
- B. Hartke and E.A. Carter, Chem. Phys. Lett., 189 (1992) 358; B. Hartke and E.A. Carter, J. Chem. Phys., 97 (1992) 6569; B. Hartke and E.A. Carter, Chem. Phys. Lett., 216 (1993) 324; B. Hartke, D.A. Gibson and E.A. Carter, Int. J. Quantum Chem., 45 (1993) 59; D.A. Gibson and E.A. Carter, J. Phys. Chem., 97 (1993) 13429; Z. Liu, L.E. Carter and E.A. Carter, J. Phys. Chem., 99 (1995) 4355; D.A. Gibson, I.V. Ionova and E.A. Carter, Chem. Phys. Lett., 240 (1995) 261; D.A. Gibson and E.A. Carter, Mol. Phys., 89 (1996) 1265.
- (1996) Mol. Phys. , vol.89 , pp. 1265
- Gibson, D.A.¹ Carter, E.A.²

36
- 33746614482
- T.H. Dunning, Jr., J. Chem. Phys., 90 (1989) 1007; R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys., 96 (1992) 6796.
- (1989) J. Chem. Phys. , vol.90 , pp. 1007
- Dunning T.H., Jr.¹

37
- 4143095330
- T.H. Dunning, Jr., J. Chem. Phys., 90 (1989) 1007; R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys., 96 (1992) 6796.
- (1992) J. Chem. Phys. , vol.96 , pp. 6796
- Kendall, R.A.¹ Dunning T.H., Jr.² Harrison, R.J.³

38
- 30244539246
- HONDO 95.3 from CHEM-Station. IBM Corporation, Neighborhood Road, Kingston, NY 12401
- M. Dupuis, A. Marquez and E.R. Davidson, HONDO 95.3 from CHEM-Station. 1995, IBM Corporation, Neighborhood Road, Kingston, NY 12401.
- (1995)
- Dupuis, M.¹ Marquez, A.² Davidson, E.R.³

39
- 0001104592
- J.A. Nichols, R.A. Kendall, S.J. Cole and J. Simons, J. Phys. Chem., 95 (1991) 1074.
- (1991) J. Phys. Chem. , vol.95 , pp. 1074
- Nichols, J.A.¹ Kendall, R.A.² Cole, S.J.³ Simons, J.⁴

40
- 0000560755
- I.V. lonova and E.A. Carter, J. Chem. Phys., 98 (1993) 6377.
- (1993) J. Chem. Phys. , vol.98 , pp. 6377
- Lonova, I.V.¹ Carter, E.A.²

41
- 36749110571
- W.C. Swope, H.C. Andersen, P.H. Berens and K.R. Wilson, J. Chem. Phys., 76 (1982) 637.
- (1982) J. Chem. Phys. , vol.76 , pp. 637
- Swope, W.C.¹ Andersen, H.C.² Berens, P.H.³ Wilson, K.R.⁴

42
- 2342653797
- Van Nostrand, New York
- G. Herzberg, Molecular Spectra and Molecular Structure II. Infrared and Raman Spectra of Polyatomic Molecules, Van Nostrand, New York, 1945, p. 173.
- (1945) Molecular Spectra and Molecular Structure II. Infrared and Raman Spectra of Polyatomic Molecules , pp. 173
- Herzberg, G.¹

43
- 0343733987
- A. Gross, S. Wilke and M. Scheffler, Phys. Rev. Lett., 75 (1995) 2718; R. Kosloff, in R.E. Wyatt and J.Z. Zhang (Eds.), Dynamics of Molecules and Chemical Reactions, Marcel Dekker, NY, 1996, pp. 185-230.
- (1995) Phys. Rev. Lett. , vol.75 , pp. 2718
- Gross, A.¹ Wilke, S.² Scheffler, M.³

44
- 0343733987
- R.E. Wyatt and J.Z. Zhang (Eds.), Marcel Dekker, NY
- A. Gross, S. Wilke and M. Scheffler, Phys. Rev. Lett., 75 (1995) 2718; R. Kosloff, in R.E. Wyatt and J.Z. Zhang (Eds.), Dynamics of Molecules and Chemical Reactions, Marcel Dekker, NY, 1996, pp. 185-230.
- (1996) Dynamics of Molecules and Chemical Reactions , pp. 185-230
- Kosloff, R.¹

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.