SCOPUS 정보 검색 플랫폼

Journal of Chemical Physics

Volumn 134, Issue 11, 2011, Pages

Relativistic multireference calculation of photodissociation of o-, m-, and p-bromofluorobenzene

(3) Li, Wen Zuo a,b Chen, Shu Feng a Liu, Ya Jun a

a BEIJING NORMAL UNIVERSITY (China)

b YANTAI UNIVERSITY (China)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLETE ACTIVE SPACE; DISSOCIATION CHANNELS; DISSOCIATION MECHANISMS; LOW-LYING EXCITED STATE; MULTI STATE; MULTIREFERENCE CALCULATIONS; PERTURBATION THEORY; POTENTIAL ENERGY CURVES; QUANTUM CHEMICAL CALCULATIONS; REACTION COORDINATES; RELATIVISTIC EFFECTS; SECOND ORDERS; SPIN ORBIT INTERACTIONS; THEORETICAL INVESTIGATIONS;

BROMINE; CHEMICAL REACTIONS; EXCITED STATES; PERTURBATION TECHNIQUES; PHOTODISSOCIATION; QUANTUM CHEMISTRY;

POTENTIAL ENERGY;

EID: 79953194111 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.3565445 Document Type: Article

Times cited : (10)

References (30)

1
- 70350103311
- 10.1063/1.3236845
- S. F. Chen, F. Y. Liu, and Y. J. Liu, J. Chem. Phys. 131, 124304 (2009). 10.1063/1.3236845
- (2009) J. Chem. Phys. , vol.131 , pp. 124304
- Chen, S.F.¹ Liu, F.Y.² Liu, Y.J.³

2
- 70350126305
- 10.1016/S0065-3276(08)00401-2
- Y. J. Liu and W. H. Fang, Adv. Quantum Chem. 56, 1 (2009). 10.1016/S0065-3276(08)00401-2
- (2009) Adv. Quantum Chem. , vol.56 , pp. 1
- Liu, Y.J.¹ Fang, W.H.²

3
- 3643110013
- 10.1063/1.1681758
- M. Dzvonik, S. C. Yang, and R. Bersohn, J. Chem. Phys. 61, 4408 (1974). 10.1063/1.1681758
- (1974) J. Chem. Phys. , vol.61 , pp. 4408
- Dzvonik, M.¹ Yang, S.C.² Bersohn, R.³

4
- 0008814737
- 10.1063/1.439269
- A. Freedman, S. C. Yang, M. Kawasaki, and R. Bersohn, J. Chem. Phys. 72, 1028 (1980). 10.1063/1.439269
- (1980) J. Chem. Phys. , vol.72 , pp. 1028
- Freedman, A.¹ Yang, S.C.² Kawasaki, M.³ Bersohn, R.⁴

5
- 4243838005
- 10.1016/0009-2614(86)87061-0
- T. Ichimura, Y. Mori, H. Shinohara, and N. Nishi, Chem. Phys. Lett. 125, 263 (1986). 10.1016/0009-2614(86)87061-0
- (1986) Chem. Phys. Lett. , vol.125 , pp. 263
- Ichimura, T.¹ Mori, Y.² Shinohara, H.³ Nishi, N.⁴

6
- 0000198421
- 10.1063/1.474383
- T. Ichimura, Y. Mori, H. Shinohara, and N. Nishi, J. Chem. Phys. 107, 835 (1997). 10.1063/1.474383
- (1997) J. Chem. Phys. , vol.107 , pp. 835
- Ichimura, T.¹ Mori, Y.² Shinohara, H.³ Nishi, N.⁴

7
- 0041471358
- 10.1063/1.462418
- H. J. Hwang and M. A. El-Sayed, J. Chem. Phys. 96, 856 (1992). 10.1063/1.462418
- (1992) J. Chem. Phys. , vol.96 , pp. 856
- Hwang, H.J.¹ El-Sayed, M.A.²

8
- 0346339746
- 10.1016/j.cplett.2003.12.006
- M. Kadi, E. Ivarsson, and J. Davidsson, Chem. Phys. Lett. 384, 35 (2004). 10.1016/j.cplett.2003.12.006
- (2004) Chem. Phys. Lett. , vol.384 , pp. 35
- Kadi, M.¹ Ivarsson, E.² Davidsson, J.³

9
- 0141563251
- 10.1016/S0009-2614(03)01271-5
- M. Kadi and J. Davidsson, Chem. Phys. Lett. 378, 172 (2003). 10.1016/S0009-2614(03)01271-5
- (2003) Chem. Phys. Lett. , vol.378 , pp. 172
- Kadi, M.¹ Davidsson, J.²

10
- 2342484525
- 10.1063/1.1667460
- Y. J. Liu, P. Persson, H. O. Karlsson, S. Lunell, M. Kadi, D. Karlsson, and J. Davidsson, J. Chem. Phys. 120, 6502 (2004). 10.1063/1.1667460
- (2004) J. Chem. Phys. , vol.120 , pp. 6502
- Liu, Y.J.¹ Persson, P.² Karlsson, H.O.³ Lunell, S.⁴ Kadi, M.⁵ Karlsson, D.⁶ Davidsson, J.⁷

11
- 0000998999
- 10.1063/1.477935
- H. Zhang, R. S. Zhu, G. J. Wang, K. L. Han, G. Z. He, and N. Q. Lou, J. Chem. Phys. 110, 2922 (1999). 10.1063/1.477935
- (1999) J. Chem. Phys. , vol.110 , pp. 2922
- Zhang, H.¹ Zhu, R.S.² Wang, G.J.³ Han, K.L.⁴ He, G.Z.⁵ Lou, N.Q.⁶

12
- 33749996009
- Photodissociation dynamics of fluorobenzene (C6 H5 F) at 157 and 193 nm: Branching ratios and distributions of kinetic energy
- DOI 10.1063/1.2353118
- S. H. Lee, C. Y. Wu, S. K. Yang, and Y. P. Lee, J. Chem. Phys. 125, 144301 (2006). 10.1063/1.2353118 (Pubitemid 44570778)
- (2006) Journal of Chemical Physics , vol.125 , Issue.14 , pp. 144301
- Lee, S.-H.¹ Wu, C.-Y.² Yang, S.-K.³ Lee, Y.-P.⁴

13
- 0035131358
- Photofragment translational spectroscopy of 1-bromo-3-fluorobenzene and 1-bromo-4-fluorobenzene at 266 nm
- DOI 10.1021/jp003479q
- X. B. Gu, G. J. Wang, J. H. Huang, K. L. Han, G. Z. He, and N. Q. Lou, J. Phys. Chem. A 105, 354 (2001). 10.1021/jp003479q (Pubitemid 32159166)
- (2001) Journal of Physical Chemistry A , vol.105 , Issue.2 , pp. 354-362
- Gu, X.-B.¹ Wang, G.-J.² Huang, J.-H.³ Han, K.-L.⁴ He, G.-Z.⁵ Lou, N.-Q.⁶

14
- 33745440758
- Photochemistry of bromofluorobenzenes
- DOI 10.1021/jp0600864
- O. A. Borg, Y. J. Liu, P. Persson, S. Lunell, D. Karlsson, M. Kadi, and J. Davidsson, J. Phys. Chem. A 110, 7045 (2006). 10.1021/jp0600864 (Pubitemid 43953003)
- (2006) Journal of Physical Chemistry A , vol.110 , Issue.22 , pp. 7045-7056
- Borg, O.A.¹ Liu, Y.-J.² Persson, P.³ Lunell, S.⁴ Karlsson, D.⁵ Kadi, M.⁶ Davidsson, J.⁷

15
- 39849095087
- Photodissociation dynamics of bromofluorobenzenes using velocity imaging technique
- DOI 10.1021/jp710212r
- Y. Tang, W. B. Lee, B. Zhang, and K. C. Lin, J. Phys. Chem. A 112, 1421 (2008). 10.1021/jp710212r (Pubitemid 351316241)
- (2008) Journal of Physical Chemistry A , vol.112 , Issue.7 , pp. 1421-1429
- Tang, Y.¹ Lee, W.-B.² Zhang, B.³ Lin, K.-C.⁴

16
- 84987063842
- 10.1002/qua.560180822
- B. O. Roos, Int. J. Quantum Chem. 18, 175 (1980). 10.1002/qua.560180822
- (1980) Int. J. Quantum Chem. , vol.18 , pp. 175
- Roos, B.O.¹

17
- 0001177596
- 10.1016/0301-0104(80)80045-0
- B. O. Roos, P. R. Taylor, and P. E. M. Siegban, Chem. Phys. 48, 157 (1980). 10.1016/0301-0104(80)80045-0
- (1980) Chem. Phys. , vol.48 , pp. 157
- Roos, B.O.¹ Taylor, P.R.² Siegban, P.E.M.³

18
- 0032557323
- 10.1016/S0009-2614(98)00252-8
- J. Finley, P.-. Malmqvist, B. O. Roos, and L. Serrano-Andrs, Chem.Phys. Lett. 288, 299 (1998). 10.1016/S0009-2614(98)00252-8
- (1998) Chem.Phys. Lett. , vol.288 , pp. 299
- Finley, J.¹ Malmqvist, P.² Roos, B.O.³ Serrano-Andrs, L.⁴

19
- 3042764753
- 10.1039/b401472n
- B. O. Roos and P.-. Malmqvist, Phys. Chem. Chem. Phys. 6, 2919 (2004). 10.1039/b401472n
- (2004) Phys. Chem. Chem. Phys. , vol.6 , pp. 2919
- Roos, B.O.¹ Malmqvist, P.²

20
- 0030605453
- 10.1016/0009-2614(95)01386-5
- C. M. Marian and U. Wahlgren, Chem. Phys. Lett. 251, 357 (1996). 10.1016/0009-2614(95)01386-5
- (1996) Chem. Phys. Lett. , vol.251 , pp. 357
- Marian, C.M.¹ Wahlgren, U.²

21
- 2342519355
- 10.1021/jp031064+
- B. O. Roos, R. Lindh, P.-. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004). 10.1021/jp031064+
- (2004) J. Phys. Chem. A , vol.108 , pp. 2851
- Roos, B.O.¹ Lindh, R.² Malmqvist, P.³ Veryazov, V.⁴ Widmark, P.-O.⁵

22
- 0141991885
- 10.1016/S0927-0256(03)00109-5
- G. Karlstrm, R. Lindh, P.-. Malmqvist, B. O. Roos, U. Ryde, V. Veryazov, P.-O. Widmark, M. Cossi, B. Schimmelpfennig, P. Neogrady, and L. Seijo, Comput. Mater. Sci. 28, 222 (2003). 10.1016/S0927-0256(03)00109-5
- (2003) Comput. Mater. Sci. , vol.28 , pp. 222
- Karlstrm, G.¹ Lindh, R.² Malmqvist, P.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

23
- 36148931496
- 10.1016/0003-4916(74)90333-9
- N. Douglas and N. M. Kroll, Ann. Phys. 82, 89 (1974). 10.1016/0003-4916(74)90333-9
- (1974) Ann. Phys. , vol.82 , pp. 89
- Douglas, N.¹ Kroll, N.M.²

24
- 26544478463
- 10.1103/PhysRevA.33.3742
- B. A. Hess, Phys. Rev. A 33, 3742 (1986). 10.1103/PhysRevA.33.3742
- (1986) Phys. Rev. A , vol.33 , pp. 3742
- Hess, B.A.¹

25
- 0030605478
- 10.1016/0009-2614(96)00119-4
- B. A. He, C. M. Marian, U. Wahlgren, and O. Gropen, Chem. Phys. Lett. 251, 365 (1996). 10.1016/0009-2614(96)00119-4
- (1996) Chem. Phys. Lett. , vol.251 , pp. 365
- He, B.A.¹ Marian, C.M.² Wahlgren, U.³ Gropen, O.⁴

26
- 79953207165
- See supplementary material at E-JCPSA6-134-019110 for CASSCFANO-VDZP optimized geometries of ground and excited states and the MS-CASPT2CASSI-SO calculated SOF compositions and vertical excitation energies of the low-lying SOC states of o-, m-, and p-BrFPh at the point of 4.4 C-Br bond distance, together with the CASSCFANO-VDZP optimized geometries of the crossing points of o-, m-, and p-BrFPh.
- See supplementary material at http://dx.doi.org/10.1063/1.3565445 E-JCPSA6-134-019110 for CASSCFANO-VDZP optimized geometries of ground and excited states and the MS-CASPT2CASSI-SO calculated SOF compositions and vertical excitation energies of the low-lying SOC states of o-, m-, and p-BrFPh at the point of 4.4 C-Br bond distance, together with the CASSCFANO-VDZP optimized geometries of the crossing points of o-, m-, and p-BrFPh.

27
- 0001702639
- 10.1016/0166-1280(94)03888-R
- H. F. Hameka and J. O. Jenson, J. Mol. Struct.: THEOCHEM 331, 203 (1995). 10.1016/0166-1280(94)03888-R
- (1995) J. Mol. Struct.: THEOCHEM , vol.331 , pp. 203
- Hameka, H.F.¹ Jenson, J.O.²

28
- 0003392735
- (U.S. Government Printing Office, Washington, DC).
- C. E. Moore, Atomic Energy Levels (U.S. Government Printing Office, Washington, DC, 1971).
- (1971) Atomic Energy Levels
- Moore, C.E.¹

29
- 0003748990
- (World Scientific, Singapore).
- M. Merchan, L. Serrano-Andres, M. P. Flscher, and B. O. Roos, Recent Advances in Multireference Theory (World Scientific, Singapore, 1999).
- (1999) Recent Advances in Multireference Theory
- Merchan, M.¹ Serrano-Andres, L.² Flscher, M.P.³ Roos, B.O.⁴

30
- 0003588968
- III (Van Nostrand, New York).
- G. Herzberg, Spectra of Polyatomic Molecules, Molecular Spectra and Molecular Structure III (Van Nostrand, New York, 1967).
- (1967) Spectra of Polyatomic Molecules, Molecular Spectra and Molecular Structure
- Herzberg, G.¹

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.