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International Journal of Molecular Sciences

Volumn 5, Issue 4-7, 2004, Pages 196-213

Estimation of electron spectra transitions of free-based porphin and Mg-porphin using various quantum chemical approaches

(4) Šeda, Josef a Burda, Jaroslav V a Brázdová, Veronika a Kapsa, Vojtěch a

a CHARLES UNIVERSITY (Czech Republic)

Author keywords

CASSCF; CIS; Excitation spectra; Magnesium porphin; Porphin; RPA; TDDFT; ZINDO

Indexed keywords

MAGNESIUM DERIVATIVE; PORPHYRIN DERIVATIVE;

AB INITIO CALCULATION; ACCURACY; CONFERENCE PAPER; CORRELATION ANALYSIS; ELECTRON; ENERGY; ENERGY TRANSFER; MATHEMATICAL COMPUTING; PHASE TRANSITION; POLARIZATION; QUALITATIVE ANALYSIS; QUANTITATIVE ANALYSIS; QUANTUM CHEMISTRY;

EID: 13444289770 PISSN: 14220067 EISSN: 14220067 Source Type: Journal
DOI: 10.3390/i5040196 Document Type: Conference Paper

Times cited : (13)

References (48)

1
- 0000703066
- Foresman, J. B.; Head-Gordon, M.; Pople, J. A.; Frisch, M. J. 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

2
- 0000899684
- Almlof, J.; Fischer, T. H.; Gassman, P. G.; Ghosh, A.; Haser, M. J. Phys. Chem. 1993, 97, 10964-10970.
- (1993) J. Phys. Chem. , vol.97 , pp. 10964-10970
- Almlof, J.¹ Fischer, T.H.² Gassman, P.G.³ Ghosh, A.⁴ Haser, M.⁵

3
- 0001217483
- Gwaltney, S. R.; Bartlett, R. J. J. Chem. Phys. 1998, 108, 6790.
- (1998) J. Chem. Phys. , vol.108 , pp. 6790
- Gwaltney, S.R.¹ Bartlett, R.J.²

4
- 0031997484
- Hasegawa, J.; Ozeki, Y.; Ohkawa, K.; Nakatsuji, H. J. Phys. Chem. 1998, 102, 1320-1326.
- (1998) J. Phys. Chem. , vol.102 , pp. 1320-1326
- Hasegawa, J.¹ Ozeki, Y.² Ohkawa, K.³ Nakatsuji, H.⁴

5
- 0001593806
- Merchan, M.; Orti, E.; Roos, B. Chem. Phys. Lett. 1994, 221, 136-144.
- (1994) Chem. Phys. Lett. , vol.221 , pp. 136-144
- Merchan, M.¹ Orti, E.² Roos, B.³

6
- 0000636259
- Nagashima, U.; Takada, T.; Ohno, K. J. Chem. Phys. 1986, 85, 4524-4529.
- (1986) J. Chem. Phys. , vol.85 , pp. 4524-4529
- Nagashima, U.¹ Takada, T.² Ohno, K.³

7
- 0009512888
- Nooijen, M.; Bartlett, R. J. J. Chem. Phys. 1997, 107, 6812-6830.
- (1997) J. Chem. Phys. , vol.107 , pp. 6812-6830
- Nooijen, M.¹ Bartlett, R.J.²

8
- 0035106288
- Parusel, A.; Grime, S. J. Porphyr. Phthalocyanines 2001, 5, 225-232.
- (2001) J. Porphyr. Phthalocyanines , vol.5 , pp. 225-232
- Parusel, A.¹ Grime, S.²

9
- 0033747706
- Parusel, A. B. J.; Grimme, S. J. Phys. Chem. B 2000, 104, 5395-5398.
- (2000) J. Phys. Chem. B , vol.104 , pp. 5395-5398
- Parusel, A.B.J.¹ Grimme, S.²

10
- 0034641330
- Parusel, A. B. J.; Wondimagegn, T.; Ghosh, A. J. Am. Chem. Soc. 2000, 122, 6371-6374.
- (2000) J. Am. Chem. Soc. , vol.122 , pp. 6371-6374
- Parusel, A.B.J.¹ Wondimagegn, T.² Ghosh, A.³

11
- 0032500484
- Serrano-Andres, L.; Merchan, M.; Rubio, M.; Roos, B. O. Chem. Phys. Letters 1998, 295, 195-203.
- (1998) Chem. Phys. Letters , vol.295 , pp. 195-203
- Serrano-Andres, L.¹ Merchan, M.² Rubio, M.³ Roos, B.O.⁴

12
- 0000373352
- Sundholm, D. Chem. Phys. Lett. 2000, 317, 392-399.
- (2000) Chem. Phys. Lett. , vol.317 , pp. 392-399
- Sundholm, D.¹

13
- 0001415810
- Tokita, Y.; Hasegawa, J.; Nakatsuji, H. J. Phys. Chem. A 1998, 102, 1843-1849.
- (1998) J. Phys. Chem. A , vol.102 , pp. 1843-1849
- Tokita, Y.¹ Hasegawa, J.² Nakatsuji, H.³

14
- 0000845448
- van Gisbergen, S.; Rosa, A.; Ricciardi, G.; Baerends, E. J. Chem. Phys. 1999, 111, 2499-2506.
- (1999) J. Chem. Phys. , vol.111 , pp. 2499-2506
- Van Gisbergen, S.¹ Rosa, A.² Ricciardi, G.³ Baerends, E.⁴

15
- 0347021893
- Gouterman, M. J. Chem. Phys. 1959, 30, 1139-1161.
- (1959) J. Chem. Phys. , vol.30 , pp. 1139-1161
- Gouterman, M.¹

16
- 50549206325
- Gouterman, M.; Wagniere, G. H. J. Mol. Spec. 1963, 11, 108-127.
- (1963) J. Mol. Spec. , vol.11 , pp. 108-127
- Gouterman, M.¹ Wagniere, G.H.²

17
- 0002894825
- Zerner, M.; M., G. Theret. chim. Acta 1966, 4, 44-63.
- (1966) Theret. Chim. Acta , vol.4 , pp. 44-63
- Zerner, M.¹

18
- 0001432941
- Nakatsuji, H.; Hasegawa, J.-y.; Hada, M. J. Chem. Phys. 1996, 104, 2321-2329.
- (1996) J. Chem. Phys. , vol.104 , pp. 2321-2329
- Nakatsuji, H.¹ Hasegawa, J.-Y.² Hada, M.³

19
- 0000502832
- Nakatsuji, H.; Hasegawa, J.; Ohkawa, K. Chem. Phys. Lett. 1998, 296, 499-504.
- (1998) Chem. Phys. Lett. , vol.296 , pp. 499-504
- Nakatsuji, H.¹ Hasegawa, J.² Ohkawa, K.³

20
- 0034225046
- Nooijen, M.; Lotrich, V. J. Chem. Phys. 2000, 113, 494-507.
- (2000) J. Chem. Phys. , vol.113 , pp. 494-507
- Nooijen, M.¹ Lotrich, V.²

21
- 84990679366
- Yamamoto, Y.; Noro, T.; Ohno, K. Int. J. Quantum. Chem. 1992, 42, 1563-1575.
- (1992) Int. J. Quantum. Chem. , vol.42 , pp. 1563-1575
- Yamamoto, Y.¹ Noro, T.² Ohno, K.³

22
- 0002396193
- Merchan, M.; Orti, E.; Roos, B. Chem. Phys. Lett. 1994, 226, 27-36.
- (1994) Chem. Phys. Lett. , vol.226 , pp. 27-36
- Merchan, M.¹ Orti, E.² Roos, B.³

23
- 0000590021
- Rubio, M.; Roos, B.; Serrano-Andres, L.; Merchan, M. J. Chem. Phys. 1999, 110, 7202-7209.
- (1999) J. Chem. Phys. , vol.110 , pp. 7202-7209
- Rubio, M.¹ Roos, B.² Serrano-Andres, L.³ Merchan, M.⁴

24
- 0034824106
- Potts, D.; Taylor, C.; Chaudhuri, R.; Freed, K. J. Chem. Phys. 2001, 114, 2592-2600.
- (2001) J. Chem. Phys. , vol.114 , pp. 2592-2600
- Potts, D.¹ Taylor, C.² Chaudhuri, R.³ Freed, K.⁴

25
- 0032533083
- Stratmann, R.; Scuseria, G.; Frisch, M. J. Chem. Phys. 1998, 109, 8218-8224.
- (1998) J. Chem. Phys. , vol.109 , pp. 8218-8224
- Stratmann, R.¹ Scuseria, G.² Frisch, M.³

26
- 4243553426
- Becke, A. D. Phys. Rev. A 1988, 38, 3098.
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.D.¹

27
- 5944261746
- Perdew, J. P. Phys. Rew. B 1986, 33, 8822.
- (1986) Phys. Rew. B , vol.33 , pp. 8822
- Perdew, J.P.¹

28
- 20644438873
- Velde, G. T.; Bickelhaupt, F. M.; Baerends, E. J.; Guerra, C. F.; Van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comp. Chem. 2001, 22, 931-967.
- (2001) J. Comp. Chem. , vol.22 , pp. 931-967
- Velde, G.T.¹ Bickelhaupt, F.M.² Baerends, E.J.³ Guerra, C.F.⁴ Van Gisbergen, S.J.A.⁵ Snijders, J.G.⁶ Ziegler, T.⁷

29
- 0000394417
- Celani, P.; Werner, H. J. Chem. Phys. 2000, 112, 5546-5557.
- (2000) J. Chem. Phys. , vol.112 , pp. 5546-5557
- Celani, P.¹ Werner, H.²

30
- 33947448931
- Dorough, G. D.; Miller, J. R.; Huennekens, F. M. J. Am. Chem. Soc. 1951, 73, 4315.
- (1951) J. Am. Chem. Soc. , vol.73 , pp. 4315
- Dorough, G.D.¹ Miller, J.R.² Huennekens, F.M.³

31
- 0002375093
- Edwards, L.; Dolphin, D. H.; Gouterman, M. J. Mol. Spectrosc. 1970, 35, 90.
- (1970) J. Mol. Spectrosc. , vol.35 , pp. 90
- Edwards, L.¹ Dolphin, D.H.² Gouterman, M.³

32
- 33748497962
- Almlof, J.; Taylor, P. J. Chem. Phys. 1987, 86, 4070-4077.
- (1987) J. Chem. Phys. , vol.86 , pp. 4070-4077
- Almlof, J.¹ Taylor, P.²

33
- 0030593012
- Lamoen, D.; Parrinello, M. Chem. Phys. Lett. 1996, 248, 309-315.
- (1996) Chem. Phys. Lett. , vol.248 , pp. 309-315
- Lamoen, D.¹ Parrinello, M.²

34
- 0003718311
- Elsevier: Amsterdam
- Andzelm, J.; Klobukowski, M.; Radzio-Andzelm, E.; Sakai, Y.; Tatewaki, H. Gaussian Basis Sets for Molecular Calculations; Elsevier: Amsterdam, 1984.
- (1984) Gaussian Basis Sets for Molecular Calculations
- Andzelm, J.¹ Klobukowski, M.² Radzio-Andzelm, E.³ Sakai, Y.⁴ Tatewaki, H.⁵

35
- 0001461294
- Pople, J. A.; Hehre, W. J. J. Comput. Phys. 1978, 27, 161-168.
- (1978) J. Comput. Phys. , vol.27 , pp. 161-168
- Pople, J.A.¹ Hehre, W.J.²

36
- 2442617487
- Binkley, J. S.; Pople, J. A.; Hehre, W. J. J. Am. Chem. Soc. 1980, 102, 939-946.
- (1980) J. Am. Chem. Soc. , vol.102 , pp. 939-946
- Binkley, J.S.¹ Pople, J.A.² Hehre, W.J.³

37
- 36849115659
- Ditchfield, R.; Hehre, W. J.; Pople, J. A. 1971, 54, 724-728.
- (1971) , vol.54 , pp. 724-728
- Ditchfield, R.¹ Hehre, W.J.² Pople, J.A.³

38
- 0347170005
- Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257-2261.
- (1972) J. Chem. Phys. , vol.56 , pp. 2257-2261
- Hehre, W.J.¹ Ditchfield, R.² Pople, J.A.³

39
- 36549090737
- Matos, J. M. O.; Roos, B. O.; Malmquist, P.-A. J. Chem. Phys. 1987, 86, 1458-1466.
- (1987) J. Chem. Phys. , vol.86 , pp. 1458-1466
- Matos, J.M.O.¹ Roos, B.O.² Malmquist, P.-A.³

40
- 19944407983
- submitted
- Havlas, Z.; Michl, J. J. Am. Chem. Soc. 2004, submitted.
- (2004) J. Am. Chem. Soc.
- Havlas, Z.¹ Michl, J.²

41
- 0344011017
- Clark, A.; Davidson, E.; Zaleski, J. CHEMICAL COMMUNICATIONS 2003, 2876-2877.
- (2003) Chemical Communications , pp. 2876-2877
- Clark, A.¹ Davidson, E.² Zaleski, J.³

42
- 17844385975
- Hsu, C. JOURNAL OF THE CHINESE CHEMICAL SOCIETY 2003, 50, 745-756.
- (2003) Journal of the Chinese Chemical Society , vol.50 , pp. 745-756
- Hsu, C.¹

43
- 0035615996
- Yamamoto, S.; Tatewaki, H.; Kitao, O.; Diercksen, G. Theor. Chem. Acc. 2001, 106, 287-296.
- (2001) Theor. Chem. Acc. , vol.106 , pp. 287-296
- Yamamoto, S.¹ Tatewaki, H.² Kitao, O.³ Diercksen, G.⁴

44
- 0002972926
- Edwards, L.; Dolphin, D. H.; Gouterman, M.; Adler, A. D. J. Mol. Spectrosc. 1971, 38, 16.
- (1971) J. Mol. Spectrosc. , vol.38 , pp. 16
- Edwards, L.¹ Dolphin, D.H.² Gouterman, M.³ Adler, A.D.⁴

45
- 0000205598
- Kitao, O.; Ushiyama, H.; Miura, N. J. Chem. Phys. 1999, 110, 2936-2946.
- (1999) J. Chem. Phys. , vol.110 , pp. 2936-2946
- Kitao, O.¹ Ushiyama, H.² Miura, N.³

46
- 0001681868
- Tretiak, S.; Chernyak, V.; Mukamel, S. Chem. Phys. Lett. 1998, 297, 357-364.
- (1998) Chem. Phys. Lett. , vol.297 , pp. 357-364
- Tretiak, S.¹ Chernyak, V.² Mukamel, S.³

47
- 28044442516
- Hashimoto, T.; Choe, E.; Nakano, H.; Hirao, K. J. Phys. Chem. A 1999, 103, 1894-1904.
- (1999) J. Phys. Chem. A , vol.103 , pp. 1894-1904
- Hashimoto, T.¹ Choe, E.² Nakano, H.³ Hirao, K.⁴

48
- 0030598472
- Hasegawa, J.; Hada, M.; Nonoguchi, M.; Nakatsuji, H. Chem. Phys. Lett. 1996, 250, 159-164.
- (1996) Chem. Phys. Lett. , vol.250 , pp. 159-164
- Hasegawa, J.¹ Hada, M.² Nonoguchi, M.³ Nakatsuji, H.⁴

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