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Physical Chemistry Chemical Physics

Volumn 6, Issue 21, 2004, Pages 4975-4983

Ab initio calculations of coupled potential energy surfaces for the Cl(2P3/2,2P1/2) + H2 reaction

(2) Capecchi, Gabriela a,b Werner, Hans Joachim a

a UNIVERSITY OF STUTTGART (Germany)

b NONE (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATION; ANISOTROPY; ARTICLE; CHEMICAL REACTION; DYNAMICS; ELECTRICITY; ENERGY; GEOMETRY; WAVEFORM;

EID: 9444254709 PISSN: 14639076 EISSN: None Source Type: Journal
DOI: 10.1039/b411385c Document Type: Article

Times cited : (75)

References (48)

1
- 26944475605
- ed. H.-R. V. J. Wolfrum, R. Rannacher and J. Warnatz, Springer, Heidelberg
- T. C. Allison, S. L. Mielke, D. W. Schwenke, G. C. Lynch, M. S. Gordon and D. G. Truhlar, in Gas-Phase Reaction Systems: Experiments and Models 100 Years after Max Bodenstein, ed. H.-R. V. J. Wolfrum, R. Rannacher and J. Warnatz, Springer, Heidelberg, 1996, p. 111.
- (1996) Gas-Phase Reaction Systems: Experiments and Models 100 Years after Max Bodenstein , pp. 111
- Allison, T.C.¹ Mielke, S.L.² Schwenke, D.W.³ Lynch, G.C.⁴ Gordon, M.S.⁵ Truhlar, D.G.⁶

2
- 0033926030
- P. Casavecchia, Rep. Prog. Phys., 2000, 63, 355.
- (2000) Rep. Prog. Phys. , vol.63 , pp. 355
- Casavecchia, P.¹

3
- 85046113707
- M. Alagia, N. Balucani, L. Cactechini, P. Casavecchia, E. H. v. Kleef, G. G. Volpi, F. J. Aoiz, L. Bañares, D. W. Schwenke, T. C. Allison, S. L. Mielke and D. G. Truhlar, Science, 1996, 223, 1519.
- (1996) Science , vol.223 , pp. 1519
- Alagia, M.¹ Balucani, N.² Cactechini, L.³ Casavecchia, P.⁴ Kleef, E.H.V.⁵ Volpi, G.G.⁶ Aoiz, F.J.⁷ Bañares, L.⁸ Schwenke, D.W.⁹ Allison, T.C.¹⁰ Mielke, S.L.¹¹ Truhlar, D.G.¹²

4
- 0000705214
- S.-H. Lee, L.-H. Lai, K. Liu and H. Chang, J. Chem. Phys., 1999, 110, 8229.
- (1999) J. Chem. Phys. , vol.110 , pp. 8229
- Lee, S.-H.¹ Lai, L.-H.² Liu, K.³ Chang, H.⁴

5
- 0343106493
- S.-H. Lee and K. Liu, J. Chem. Phys., 1999, 111, 6253.
- (1999) J. Chem. Phys. , vol.111 , pp. 6253
- Lee, S.-H.¹ Liu, K.²

6
- 0035878986
- F. Dong, S.-H. Lee and K. Liu, J. Chem. Phys., 2001, 115, 1197.
- (2001) J. Chem. Phys. , vol.115 , pp. 1197
- Dong, F.¹ Lee, S.-H.² Liu, K.³

7
- 0001538411
- M. J. Stern, A. Persky and F. S. Klein, J. Chem. Phys., 1978, 58, 5697.
- (1978) J. Chem. Phys. , vol.58 , pp. 5697
- Stern, M.J.¹ Persky, A.² Klein, F.S.³

8
- 0001352547
- D. W. Schwenke, S. C. Tucker, R. Steckler, F. B. Brown, G. C. Lynch, D. G. Truhlar and B. C. Garrett, J. Chem. Phys., 1989, 90, 3110.
- (1989) J. Chem. Phys. , vol.90 , pp. 3110
- Schwenke, D.W.¹ Tucker, S.C.² Steckler, R.³ Brown, F.B.⁴ Lynch, G.C.⁵ Truhlar, D.G.⁶ Garrett, B.C.⁷

9
- 0030219446
- T. C. Allison, G. C. Lynch, D. G. Truhlar and M. S. Gordon, J. Phys. Chem., 1996, 100, 13575.
- (1996) J. Phys. Chem. , vol.100 , pp. 13575
- Allison, T.C.¹ Lynch, G.C.² Truhlar, D.G.³ Gordon, M.S.⁴

10
- 0001257176
- W. Bian and H.-J. Werner, J. Chem. Phys., 2000, 112, 220.
- (2000) J. Chem. Phys. , vol.112 , pp. 220
- Bian, W.¹ Werner, H.-J.²

11
- 0033607664
- D. Skouteris, D. E. Manolopoulos, W. Bian, H.-J. Werner, L.-H. Lai and K. Liu, Science, 1999, 286, 1713.
- (1999) Science , vol.286 , pp. 1713
- Skouteris, D.¹ Manolopoulos, D.E.² Bian, W.³ Werner, H.-J.⁴ Lai, L.-H.⁵ Liu, K.⁶

12
- 0001337887
- N. Balucani, L. Cartechini, P. Casavecchi, G. G. Volpi, F. J. Aoiz, L. Bañares, M. Menéndez, W. Bian and H.-J. Werner, Chem. Phys. Lett., 2000, 328, 500.
- (2000) Chem. Phys. Lett. , vol.328 , pp. 500
- Balucani, N.¹ Cartechini, L.² Casavecchi, P.³ Volpi, G.G.⁴ Aoiz, F.J.⁵ Bañares, L.⁶ Menéndez, M.⁷ Bian, W.⁸ Werner, H.-J.⁹

13
- 0000687289
- F. J. Aoiz and L. Bañares, J. Phys. Chem., 1996, 100, 18108.
- (1996) J. Phys. Chem. , vol.100 , pp. 18108
- Aoiz, F.J.¹ Bañares, L.²

14
- 33750105711
- S. C. Mielke, T. C. Allison, D. G. Truhlar and D. W. Schwenke, J. Phys. Chem., 1996, 100, 13588.
- (1996) J. Phys. Chem. , vol.100 , pp. 13588
- Mielke, S.C.¹ Allison, T.C.² Truhlar, D.G.³ Schwenke, D.W.⁴

15
- 0001689865
- H. Wang, W. H. Thompson and W. H. Miller, J. Chem. Phys., 1997, 107, 7194.
- (1997) J. Chem. Phys. , vol.107 , pp. 7194
- Wang, H.¹ Thompson, W.H.² Miller, W.H.³

16
- 0001368195
- U. Manthe, W. Bian and H.-J. Werner, Chem. Phys. Lett., 1999, 313, 647.
- (1999) Chem. Phys. Lett. , vol.313 , pp. 647
- Manthe, U.¹ Bian, W.² Werner, H.-J.³

17
- 0034224194
- B.-H. Yang, H.-T. Gao, K.-L. Han and J. Z. H. Zhang, J. Chem. Phys., 2000, 113, 1434.
- (2000) J. Chem. Phys. , vol.113 , pp. 1434
- Yang, B.-H.¹ Gao, H.-T.² Han, K.-L.³ Zhang, J.Z.H.⁴

18
- 0035933424
- D. Skouterís, H.-J. Werner, F. J. Aoiz, L. Bañares, J. F. Castillo, M. Menéndez, N. Balucani, L. Cartechíni and P. Casavecchia, J. Chem. Phys., 2001, 114, 10662.
- (2001) J. Chem. Phys. , vol.114 , pp. 10662
- Skouterís, D.¹ Werner, H.-J.² Aoiz, F.J.³ Bañares, L.⁴ Castillo, J.F.⁵ Menéndez, M.⁶ Balucani, N.⁷ Cartechíni, L.⁸ Casavecchia, P.⁹

19
- 0035425286
- F. J. Aoiz, L. Bañares, J. Castillo, M. Menéndez, D. Skouteris and H.-J. Werner, J. Chem. Phys., 2001, 115, 2074.
- (2001) J. Chem. Phys. , vol.115 , pp. 2074
- Aoiz, F.J.¹ Bañares, L.² Castillo, J.³ Menéndez, M.⁴ Skouteris, D.⁵ Werner, H.-J.⁶

20
- 0035478532
- C. Shen, T. Wu, G. Ju and W. Bian, Chem. Phys., 2001, 272, 61.
- (2001) Chem. Phys. , vol.272 , pp. 61
- Shen, C.¹ Wu, T.² Ju, G.³ Bian, W.⁴

21
- 0000314304
- M. H. Alexander, B. Pouilly and T. Duhoo, J. Chem. Phys., 1993, 99, 1752.
- (1993) J. Chem. Phys. , vol.99 , pp. 1752
- Alexander, M.H.¹ Pouilly, B.² Duhoo, T.³

22
- 21944440516
- M. H. Alexander, H.-J. Werner and D. E. Manolopoulos, J. Chem. Phys., 1998, 109, 5710.
- (1998) J. Chem. Phys. , vol.109 , pp. 5710
- Alexander, M.H.¹ Werner, H.-J.² Manolopoulos, D.E.³

23
- 0034498079
- M. H. Alexander, D. E. Manolopoulos and H. J. Werner, J. Chem. Phys., 2000, 113, 11084.
- (2000) J. Chem. Phys. , vol.113 , pp. 11084
- Alexander, M.H.¹ Manolopoulos, D.E.² Werner, H.J.³

24
- 0037177528
- M. H. Alexander, G. Capecchi and H.-J. Werner, Science. 2002, 296, 715.
- (2002) Science , vol.296 , pp. 715
- Alexander, M.H.¹ Capecchi, G.² Werner, H.-J.³

25
- 0042709551
- N. Balucani, D. Skouteris, L. Cartechini, G. Capozza, E. Segoloni, P. Casavecchia, M. H. Alexander, G. Capecchi and H.-J. Werner, Phys. Rev. Lett., 2003, 91, 13201.
- (2003) Phys. Rev. Lett. , vol.91 , pp. 13201
- Balucani, N.¹ Skouteris, D.² Cartechini, L.³ Capozza, G.⁴ Segoloni, E.⁵ Casavecchia, P.⁶ Alexander, M.H.⁷ Capecchi, G.⁸ Werner, H.-J.⁹

26
- 9444283842
- DOI: 10.1039/b410119g
- N. Balucani, D. Skouteris, G. Capozza, E. Segoloni, P. Casavecchia, M. H. Alexander, G. Capecchi and H.-J. Werner, Phys. Chem. Chem. Phys., 2004, 6, DOI: 10.1039/b410119g.
- (2004) Phys. Chem. Chem. Phys. , vol.6
- Balucani, N.¹ Skouteris, D.² Capozza, G.³ Segoloni, E.⁴ Casavecchia, P.⁵ Alexander, M.H.⁶ Capecchi, G.⁷ Werner, H.-J.⁸

27
- 4944233195
- ed. G. Lendvay, Kluwer Academic, Dordrecht, NL
- M. H. Alexander, Y.-R. Tzeng and D. Skouteris, in Chemical Reaction Dynamics, ed. G. Lendvay, Kluwer Academic, Dordrecht, NL, 2003, p. 45.
- (2003) Chemical Reaction Dynamics , pp. 45
- Alexander, M.H.¹ Tzeng, Y.-R.² Skouteris, D.³

28
- 4944228646
- M. H. Alexander, G. Capecchi and H.-J. Werner, Faraday Discuss., 2004, 127, 59.
- (2004) Faraday Discuss. , vol.127 , pp. 59
- Alexander, M.H.¹ Capecchi, G.² Werner, H.-J.³

29
- 1342347525
- D. Skouteris, A. Laganà, G. Capecchi and H.-J. Werner, Int. J. Quantum Chem., 2004, 96, 562.
- (2004) Int. J. Quantum Chem. , vol.96 , pp. 562
- Skouteris, D.¹ Laganà, A.² Capecchi, G.³ Werner, H.-J.⁴

30
- 9444252356
- DOI: 10.1039/b411046e
- D. Skouteris, A. Laganà, G. Capecchi and H.-J. Werner, Phys. Chem. Chem. Phys., 2004, 6, DOI: 10.1039/b411046e.
- (2004) Phys. Chem. Chem. Phys. , vol.6
- Skouteris, D.¹ Laganà, A.² Capecchi, G.³ Werner, H.-J.⁴

31
- 9444242737
- DOI: 10.1039/b409587a
- U. Manthe, C. Capecchi and H.-J. Werner, Phys. Chem. Chem. Phys., 2004, 6, DOI: 10.1039/b409587a.
- (2004) Phys. Chem. Chem. Phys. , vol.6
- Manthe, U.¹ Capecchi, C.² Werner, H.-J.³

32
- 0038085858
- H.-J. Werner, P. J. Knowles, R. Lindh, M. Schutz, P. Celani, T. Korona, F. R. Manby, G. Rauhut, R. D. Amos, A. Bernhardsson, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, A. W. Lloyd, S. J. McNicholas, W. Meyer, M. E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, U. Schumann, H. Stoll, A. J. Stone, R. Tarroni and T. Thorsteinsson, MOLPRO version 2002.6, a package of ab initio programs, 2002, see http://www.molpro.net/.
- (2002) MOLPRO Version 2002.6, a Package of Ab Initio Programs
- Werner, H.-J.¹ Knowles, P.J.² Lindh, R.³ Schutz, M.⁴ Celani, P.⁵ Korona, T.⁶ Manby, F.R.⁷ Rauhut, G.⁸ Amos, R.D.⁹ Bernhardsson, A.¹⁰ Berning, A.¹¹ Cooper, D.L.¹² Deegan, M.J.O.¹³ Dobbyn, A.J.¹⁴ Eckert, F.¹⁵ Hampel, C.¹⁶ Hetzer, G.¹⁷ Lloyd, A.W.¹⁸ McNicholas, S.J.¹⁹ Meyer, W.²⁰ more..

33
- 24444434383
- H.-J. Werner and P. J. Knowles, J. Chem. Phys., 1988, 89, 5803.
- (1988) J. Chem. Phys. , vol.89 , pp. 5803
- Werner, H.-J.¹ Knowles, P.J.²

34
- 11744301188
- P. J. Knowles and H.-J. Werner, Chem. Phys. Lett., 1988, 145, 514.
- (1988) Chem. Phys. Lett. , vol.145 , pp. 514
- Knowles, P.J.¹ Werner, H.-J.²

35
- 0037780883
- H.-J. Werner and P. J. Knowles, J. Chem. Phys., 1985, 82, 5053.
- (1985) J. Chem. Phys. , vol.82 , pp. 5053
- Werner, H.-J.¹ Knowles, P.J.²

36
- 5944242677
- P. J. Knowles and H.-J. Werner, Chem. Phys. Lett., 1985, 115, 259.
- (1985) Chem. Phys. Lett. , vol.115 , pp. 259
- Knowles, P.J.¹ Werner, H.-J.²

37
- 0002355838
- P. J. Knowles and H.-J. Werner, Theor. Chim. Acta, 1992, 84, 95.
- (1992) Theor. Chim. Acta , vol.84 , pp. 95
- Knowles, P.J.¹ Werner, H.-J.²

38
- 0001126451
- K. Stark and H.-J. Werner, J. Chem. Phys., 1996, 104, 6515.
- (1996) J. Chem. Phys. , vol.104 , pp. 6515
- Stark, K.¹ Werner, H.-J.²

39
- 4143095330
- R. A. Kendall, T. H. Dunning Jr and R. H. Harrison, J. Chem. Phys., 1992, 96, 6796.
- (1992) J. Chem. Phys. , vol.96 , pp. 6796
- Kendall, R.A.¹ Dunning Jr., T.H.² Harrison, R.H.³

40
- 0000441613
- R. Steckler, D. W. Schwenke, F. B. Brown and D. G. Truhlar, Chem. Phys. Lett., 1985, 121, 475.
- (1985) Chem. Phys. Lett. , vol.121 , pp. 475
- Steckler, R.¹ Schwenke, D.W.² Brown, F.B.³ Truhlar, D.G.⁴

41
- 0000093610
- W. Domcke and C. Woywod, Chem. Phys. Lett., 1993, 216, 362.
- (1993) Chem. Phys. Lett. , vol.216 , pp. 362
- Domcke, W.¹ Woywod, C.²

42
- 0001497046
- D. Simah, B. Hartke and H.-J. Werner, J. Chem. Phys., 1999, 111, 4523.
- (1999) J. Chem. Phys. , vol.111 , pp. 4523
- Simah, D.¹ Hartke, B.² Werner, H.-J.³

43
- 36549098856
- T. Pacher, L. S. Cederbaum and H. Koppel, J. Chem. Phys., 1988, 89, 7367.
- (1988) J. Chem. Phys. , vol.89 , pp. 7367
- Pacher, T.¹ Cederbaum, L.S.² Koppel, H.³

44
- 9444243489
- A. Berning, M. Schweizer, H.-J. Werner, P. J. Knowles and P. Palmieri, Mol. Phys., 2000, 98, 293.
- (2000) Mol. Phys. , vol.98 , pp. 293
- Berning, A.¹ Schweizer, M.² Werner, H.-J.³ Knowles, P.J.⁴ Palmieri, P.⁵

45
- 0000951822
- A. Nicklass, K. Peterson, A. Berning, H.-J. Werner and P. J. Knowles, J. Chem. Phys., 2000, 112, 5624-5632.
- (2000) J. Chem. Phys. , vol.112 , pp. 5624-5632
- Nicklass, A.¹ Peterson, K.² Berning, A.³ Werner, H.-J.⁴ Knowles, P.J.⁵

46
- 9444248902
- The potential routines can be found under http://www.theochem.uni- stuttgart.de/forschung/projekte.html.

47
- 0029304828
- G. C. Schatz, J. Chem. Phys., 1995, 99, 7522.
- (1995) J. Chem. Phys. , vol.99 , pp. 7522
- Schatz, G.C.¹

48
- 0031565956
- B. Hartke and H.-J. Werner, Chem. Phys. Lett., 1997, 280, 430.
- (1997) Chem. Phys. Lett. , vol.280 , pp. 430
- Hartke, B.¹ Werner, H.-J.²

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