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ChemPhysChem

Volumn 7, Issue 4, 2006, Pages 955-963

Spin-orbit ab initio investigation of the photolysis of bromoiodomethane

(5) Liu, Ya Jun a Ajitha, Devarajan a Krogh, Jesper Wisborg a Tarnovsky, Alexander N b,c Lindh, Roland a

a LUND UNIVERSITY (Sweden)

b PAUL SCHERRER INSTITUTE (Switzerland)

c UNIVERSITY OF LAUSANNE (Switzerland)

Author keywords

Ab initio calculations; Absorption; Isomers; Photochemistry; Transition states

Indexed keywords

ABSORPTION; EXCITED STATES; ISOMERS; PERTURBATION TECHNIQUES; PHOTOCHEMICAL REACTIONS; PHOTODISSOCIATION; PHOTOLYSIS; POTENTIAL ENERGY;

AB INITIO CALCULATIONS; AB INITIO INVESTIGATION; INTERACTION POTENTIALS; LOW-LYING EXCITED STATE; RECOMBINATION PROCESS; SPIN ORBIT INTERACTIONS; TRANSITION STATE; VERTICAL EXCITATION ENERGY;

CALCULATIONS;

EID: 33645885033 PISSN: 14394235 EISSN: 14397641 Source Type: Journal
DOI: 10.1002/cphc.200500654 Document Type: Article

Times cited : (30)

References (56)

1
- 0023846224
- T. Class, K. Ballschmitter, J. Atmos. Chem. 1988, 6, 35-46.
- (1988) J. Atmos. Chem. , vol.6 , pp. 35-46
- Class, T.¹ Ballschmitter, K.²

2
- 33748609939
- J. C. Mössigner, D. E. Shallcross, R. A. Cox, J. Chem. Soc. Faraday Trans. 1998, 94, 1391-1396.
- (1998) J. Chem. Soc. Faraday Trans. , vol.94 , pp. 1391-1396
- Mössigner, J.C.¹ Shallcross, D.E.² Cox, R.A.³

3
- 0003532191
- Kluwer, Dordrecht
- C. S. Zerefos, I. S. A. Isaksen, I. Ziomas, Chemistry and Radiation Changes in the Ozone Layer, Kluwer, Dordrecht, 2001.
- (2001) Chemistry and Radiation Changes in the Ozone Layer
- Zerefos, C.S.¹ Isaksen, I.S.A.² Ziomas, I.³

4
- 0001127243
- D. C. Blomstrom, K. Herbig, H. E. Simmons, J. Org. Chem. 1965, 30, 959-964.
- (1965) J. Org. Chem. , vol.30 , pp. 959-964
- Blomstrom, D.C.¹ Herbig, K.² Simmons, H.E.³

5
- 0001233468
- N. J. Pienta, P. J. Kropp, J. Am. Chem. Soc. 1978, 100, 655-657.
- (1978) J. Am. Chem. Soc. , vol.100 , pp. 655-657
- Pienta, N.J.¹ Kropp, P.J.²

6
- 0000892114
- P. J. Kropp, N. J. Pienta, J. A. Sawyer, R. P. Polniaszek, Tetrahedron 1981, 37, 3229-3236.
- (1981) Tetrahedron , vol.37 , pp. 3229-3236
- Kropp, P.J.¹ Pienta, N.J.² Sawyer, J.A.³ Polniaszek, R.P.⁴

7
- 0000451588
- P. J. Kropp, Acc. Chem. Res. 1984, 17, 131-137.
- (1984) Acc. Chem. Res. , vol.17 , pp. 131-137
- Kropp, P.J.¹

8
- 0004909450
- S. J. Lee, R. Bersohn, J. Phys. Chem. 1982, 86, 728-730.
- (1982) J. Phys. Chem. , vol.86 , pp. 728-730
- Lee, S.J.¹ Bersohn, R.²

9
- 36549093622
- L. J. Butler, E. J. Hintsa, S. F. Shane, Y. T. Lee, J. Chem. Phys. 1987, 86, 2051-2074.
- (1987) J. Chem. Phys. , vol.86 , pp. 2051-2074
- Butler, L.J.¹ Hintsa, E.J.² Shane, S.F.³ Lee, Y.T.⁴

10
- 0000379629
- S. Q. Man, W. M. Kwok, A. E. Johnson, D. L. Phillips, J. Chem. Phys. 1996, 105, 5842-5857.
- (1996) J. Chem. Phys. , vol.105 , pp. 5842-5857
- Man, S.Q.¹ Kwok, W.M.² Johnson, A.E.³ Phillips, D.L.⁴

11
- 0037183059
- A. N. Tarnovsky, M. Wall, M. Gustafsson, N. Lascoux, B. Sundström, E. Åkesson, J. Phys. Chem. A, 2002, 106, 5999-6005.
- (2002) J. Phys. Chem. A , vol.106 , pp. 5999-6005
- Tarnovsky, A.N.¹ Wall, M.² Gustafsson, M.³ Lascoux, N.⁴ Sundström, B.⁵ Åkesson, E.⁶

12
- 22944457530
- K. Liu, H. Zhao, C. Wang, A. Zhang, S. Ma, Z. Li, J. Chem. Phys. 2005, 122, 443 101-443 105.
- (2005) J. Chem. Phys. , vol.122 , pp. 443101-443105
- Liu, K.¹ Zhao, H.² Wang, C.³ Zhang, A.⁴ Ma, S.⁵ Li, Z.⁶

13
- 0037107546
- D. Wang, D. L. Phillips, W. Fang, Phys. Chem. Chem. Phys. 2002, 4, 5059-5065.
- (2002) Phys. Chem. Chem. Phys. , vol.4 , pp. 5059-5065
- Wang, D.¹ Phillips, D.L.² Fang, W.³

14
- 0034702695
- X. Zheng, D. L. Phillips, J. Chem. Phys. 2000, 113, 3194-3203.
- (2000) J. Chem. Phys. , vol.113 , pp. 3194-3203
- Zheng, X.¹ Phillips, D.L.²

15
- 10644250257
- P. Hohenberg, W. Kohn, Phys. Rev. 1964, 136, B864-B871.
- (1964) Phys. Rev. , vol.136
- Hohenberg, P.¹ Kohn, W.²

16
- 0042113153
- W. Kohn, L. J. Sham, Phys. Rev. 1965, 140, A1133-A1138.
- (1965) Phys. Rev. , vol.140
- Kohn, W.¹ Sham, L.J.²

17
- 0000189651
- A. D. Becke, J. Chem. Phys. 1993, 98, 5648-5652.
- (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
- Becke, A.D.¹

18
- 0345491105
- C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785-789.
- (1988) Phys. Rev. B , vol.37 , pp. 785-789
- Lee, C.¹ Yang, W.² Parr, R.G.³

19
- 0001177596
- B. O. Roos, P. R. Taylor, P. E. M. Siegban, Chem. Phys. 1980, 48, 157-173.
- (1980) Chem. Phys. , vol.48 , pp. 157-173
- Roos, B.O.¹ Taylor, P.R.² Siegban, P.E.M.³

20
- 84987063842
- B. O. Roos, Int. J. Quantum Chem. 1980, S14, 175-189.
- (1980) Int. J. Quantum Chem. , vol.S14 , pp. 175-189
- Roos, B.O.¹

21
- 0000703066
- J. B. Foresman, M. Head-Gordon, J. A. Pople, M. J. Frisch, J. Phys. Chem. 1992, 96, 135-149.
- (1992) J. Phys. Chem. , vol.96 , pp. 135-149
- Foresman, J.B.¹ Head-Gordon, M.² Pople, J.A.³ Frisch, M.J.⁴

22
- 0001518180
- D. J. Tozer, R. D. Amos, N. C. Handy, B. O. Roos, L. Serrano- Andrés, Mol. Phys. 1999, 97, 859-868.
- (1999) Mol. Phys. , vol.97 , pp. 859-868
- Tozer, D.J.¹ Amos, R.D.² Handy, N.C.³ Roos, B.O.⁴ Serrano-Andrés, L.⁵

23
- 0013004607
- K. Andersson, P.-Å. Malmqvist, B. O. Roos, A. J. Sadlej, K. Wolinski, J. Phys. Chem. 1990, 94, 5483-5488.
- (1990) J. Phys. Chem. , vol.94 , pp. 5483-5488
- Andersson, K.¹ Malmqvist, P.-Å.² Roos, B.O.³ Sadlej, A.J.⁴ Wolinski, K.⁵

24
- 36448998619
- K. Andersson, P.-Å. Malmqvist, B. O. Roos, J. Chem. Phys. 1992, 96, 1218-1226.
- (1992) J. Chem. Phys. , vol.96 , pp. 1218-1226
- Andersson, K.¹ Malmqvist, P.-Å.² Roos, B.O.³

25
- 49149090180
- (Eds.: I. Prigogine, S. A. Rice), John Wiley & Sons, New York
- B. O. Roos, K. Andersson, M. P. Flüscher, P.-Å. Malmqvist, L. Serrano-Andrés, K. Pierloot, M. Merchán in Advances in Chemical Physics: New Methods in Computational Quantum Mechanics, Vol. 43 (Eds.: I. Prigogine, S. A. Rice), John Wiley & Sons, New York, 1996, pp. 219-331.
- (1996) Advances in Chemical Physics: New Methods in Computational Quantum Mechanics, Vol. 43 , vol.43 , pp. 219-331
- Roos, B.O.¹ Andersson, K.² Flüscher, M.P.³ Malmqvist, P.-Å.⁴ Serrano-Andrés, L.⁵ Pierloot, K.⁶ Merchán, M.⁷

26
- 0001818327
- K. Andersson, Theor. Chim. Acta 1995, 91, 31-46.
- (1995) Theor. Chim. Acta , vol.91 , pp. 31-46
- Andersson, K.¹

27
- 0032557323
- J. Finley, P.-Å. Malmqvist, B. O. Roos, L. Serrano-Andrés, Chem. Phys. Lett. 1998, 288, 299-306.
- (1998) Chem. Phys. Lett. , vol.288 , pp. 299-306
- Finley, J.¹ Malmqvist, P.-Å.² Roos, B.O.³ Serrano-Andrés, L.⁴

28
- 45149146260
- P.-Å. Malmqvist, B. O. Roos, Chem. Phys. Lett. 1989, 155, 189-194.
- (1989) Chem. Phys. Lett. , vol.155 , pp. 189-194
- Malmqvist, P.-Å.¹ Roos, B.O.²

29
- 0037052580
- P.-Å. Malmqvist, B. O. Roos, B. Schimmelpfennig, Chem. Phys. Lett. 2002, 357, 230-240.
- (2002) Chem. Phys. Lett. , vol.357 , pp. 230-240
- Malmqvist, P.-Å.¹ Roos, B.O.² Schimmelpfennig, B.³

30
- 8344289249
- G. Ghigo, B. O. Roos, Chem. Phys. Lett. 2004, 396, 142-149.
- (2004) Chem. Phys. Lett. , vol.396 , pp. 142-149
- Ghigo, G.¹ Roos, B.O.²

31
- 3042764753
- B. O. Roos, P.-Å. Malmqvist, Phys. Chem. Chem. Phys. 2004, 6, 2919-2927.
- (2004) Phys. Chem. Chem. Phys. , vol.6 , pp. 2919-2927
- Roos, B.O.¹ Malmqvist, P.-Å.²

32
- 0030605453
- C. M. Marian, U. Wahlgren, Chem. Phys. Lett. 1996, 251, 357-364.
- (1996) Chem. Phys. Lett. , vol.251 , pp. 357-364
- Marian, C.M.¹ Wahlgren, U.²

33
- 0037623411
- H. Nakamura, D. G. Truhlar, J. Chem. Phys. 2003, 118, 6816-6829.
- (2003) J. Chem. Phys. , vol.118 , pp. 6816-6829
- Nakamura, H.¹ Truhlar, D.G.²

34
- 2342519355
- B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, P.-O. Widmark, J. Phys. Chem. A 2004, 108, 2851-2858.
- (2004) J. Phys. Chem. A , vol.108 , pp. 2851-2858
- Roos, B.O.¹ Lindh, R.² Malmqvist, P.-Å.³ Veryazov, V.⁴ Widmark, P.-O.⁵

35
- 0042106817
- P.-O. Widmark, P.-Å. Malmqvist, B. O. Roos, Theor. Chim. Acta 1990, 77, 291-506.
- (1990) Theor. Chim. Acta , vol.77 , pp. 291-506
- Widmark, P.-O.¹ Malmqvist, P.-Å.² Roos, B.O.³

36
- 0009718858
- P.-O. Widmark, B. J. Persson, B. O. Roos, Theor. Chim. Acta 1991, 79, 419-432.
- (1991) Theor. Chim. Acta , vol.79 , pp. 419-432
- Widmark, P.-O.¹ Persson, B.J.² Roos, B.O.³

37
- 26544478463
- B. A. Hess, Phys. Rev. A 1986, 33, 3742-3748.
- (1986) Phys. Rev. A , vol.33 , pp. 3742-3748
- Hess, B.A.¹

38
- 0000110072
- G. Jansen, B. A. Hess. Phys. Rev. A 1989, 39, 6016-6017.
- (1989) Phys. Rev. A , vol.39 , pp. 6016-6017
- Jansen, G.¹ Hess, B.A.²

39
- 0141991885
- G. Karlström, R. Lindh, P.-Å. Malmqvist, B. O. Roos, U. Ryde, V. Veryazov, P.-O. Widmark, M. Cossi, B. Schimmelpfennig, P. Neogrady, L. Seijo, Compur. Mater. Sci. 2003, 28, 222-239.
- (2003) Compur. Mater. Sci. , vol.28 , pp. 222-239
- Karlström, G.¹ Lindh, R.² Malmqvist, P.-Å.³ Roos, B.O.⁴ Ryde, U.⁵ Veryazov, V.⁶ Widmark, P.-O.⁷ Cossi, M.⁸ Schimmelpfennig, B.⁹ Neogrady, P.¹⁰ Seijo, L.¹¹

40
- 7644228184
- V. Veryazov, P. O. Widmark, L. Serrano-Andres, R. Lindh, B. O. Roos, Int. J. Quantum Chem. 2004, 100, 626-635.
- (2004) Int. J. Quantum Chem. , vol.100 , pp. 626-635
- Veryazov, V.¹ Widmark, P.O.² Serrano-Andres, L.³ Lindh, R.⁴ Roos, B.O.⁵

41
- 6944251055
- C. Møller, M. S. Plesset, Phys. Rev. 1934, 46, 618-622.
- (1934) Phys. Rev. , vol.46 , pp. 618-622
- Møller, C.¹ Plesset, M.S.²

42
- 84987058929
- J. A. Pople, R. Seeger, R. Krishnan, Int. J. Quantum Chem. Symp. 1977, 11, 149-161.
- (1977) Int. J. Quantum Chem. Symp. , vol.11 , pp. 149-161
- Pople, J.A.¹ Seeger, R.² Krishnan, R.³

43
- 0035879976
- V. A. Rassolov, M. A. Ratner, J. A. Pople, P. C. Redfern, L. A. Curtiss, J. Comput. Chem. 2001, 22, 976-984.
- (2001) J. Comput. Chem. , vol.22 , pp. 976-984
- Rassolov, V.A.¹ Ratner, M.A.² Pople, J.A.³ Redfern, P.C.⁴ Curtiss, L.A.⁵

44
- 27344448074
- P. J. Hay, W. R. Wadt, J. Chem. Phys. 1985, 82, 299-310.
- (1985) J. Chem. Phys. , vol.82 , pp. 299-310
- Hay, P.J.¹ Wadt, W.R.²

45
- 0004133516
- Gaussian, Inc., Pittsburgh, PA
- Gaussian 98, Revision A.9, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, 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, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1998.
- (1998) Gaussian 98, Revision A.9
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Scuseria, G.E.⁴ Robb, M.A.⁵ Cheeseman, J.R.⁶ Zakrzewski, V.G.⁷ Montgomery Jr., J.A.⁸ Stratmann, R.E.⁹ Burant, J.C.¹⁰ Dapprich, S.¹¹ Millam, J.M.¹² Daniels, A.D.¹³ Kudin, K.N.¹⁴ Strain, M.C.¹⁵ Farkas, O.¹⁶ Tomasi, J.¹⁷ Barone, V.¹⁸ Cossi, M.¹⁹ Cammi, R.²⁰ more..

46
- 85022594349
- G. Maier, H. P. Reisenauer, J. Hu, L. J. Scaad, B. A. Hess, Jr., J. Am. Chem. Soc. 1990, 112, 5117-5122.
- (1990) J. Am. Chem. Soc. , vol.112 , pp. 5117-5122
- Maier, G.¹ Reisenauer, H.P.² Hu, J.³ Scaad, L.J.⁴ Hess Jr., B.A.⁵

47
- 0041876187
- W. M. Kwok, C. Ma, D. Phillips, A. W. Parker, M. Towrie, P. Matousek, D. L. Phillips, Chem. Phys. Lett. 2001, 341, 292-298.
- (2001) Chem. Phys. Lett. , vol.341 , pp. 292-298
- Kwok, W.M.¹ Ma, C.² Phillips, D.³ Parker, A.W.⁴ Towrie, M.⁵ Matousek, P.⁶ Phillips, D.L.⁷

48
- 24144468969
- S. Bailleux, P. Dréan, Z. Zelinger, S. Civiš, H. Ozeki, S. Saito, J. Chem. Phys. 2005, 122, 134 302-134 306.
- (2005) J. Chem. Phys. , vol.122 , pp. 134302-134306
- Bailleux, S.¹ Dréan, P.² Zelinger, Z.³ Civiš, S.⁴ Ozeki, H.⁵ Saito, S.⁶

49
- 0028379784
- J. Sehested, T. Ellermann, O. J. Nielsen, Int. J. Chem. Kinet. 1994, 26, 259-272.
- (1994) Int. J. Chem. Kinet. , vol.26 , pp. 259-272
- Sehested, J.¹ Ellermann, T.² Nielsen, O.J.³

50
- 0011470235
- D. Husain, R. Donovan, J. Adv. Photochem. 1971, 8, 1-75.
- (1971) J. Adv. Photochem. , vol.8 , pp. 1-75
- Husain, D.¹ Donovan, R.²

51
- 0042671056
- G. Maier, H. P. Reisenauer, Angew. Chem. 1986, 98, 829-831;
- (1986) Angew. Chem. , vol.98 , pp. 829-831
- Maier, G.¹ Reisenauer, H.P.²

52
- 84985560470
- Angew. Chem. Int. Ed. Engl. 1986, 25, 819-822.
- (1986) Angew. Chem. Int. Ed. Engl. , vol.25 , pp. 819-822

53
- 43949168289
- P. B. Davies, Y. Liu, Z. Liu, Chem. Phys. Lett. 1993, 214, 305-309.
- (1993) Chem. Phys. Lett. , vol.214 , pp. 305-309
- Davies, P.B.¹ Liu, Y.² Liu, Z.³

54
- 0001147149
- Z.-X. Ma, C.-L. Liao, C. Y. Ng, N. L. Ma, W. K. Li, J. Chem. Phys. 1993, 99, 6470-6473.
- (1993) J. Chem. Phys. , vol.99 , pp. 6470-6473
- Ma, Z.-X.¹ Liao, C.-L.² Ng, C.Y.³ Ma, N.L.⁴ Li, W.K.⁵

55
- 0033265797
- T. Andersen, H. K. Haugen, H. Hotop, J. Phys. Chem. Ref. Data 1999, 28, 1511-1533.
- (1999) J. Phys. Chem. Ref. Data , vol.28 , pp. 1511-1533
- Andersen, T.¹ Haugen, H.K.² Hotop, H.³

56
- 0001242502
- T. J. Sears, P. R. Bunker, A. R. W. McKellar, J. Chem. Phys. 1982, 77, 5363-5369.
- (1982) J. Chem. Phys. , vol.77 , pp. 5363-5369
- Sears, T.J.¹ Bunker, P.R.² McKellar, A.R.W.³

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