SCOPUS 정보 검색 플랫폼

European Physical Journal D

Volumn 64, Issue 2-3, 2011, Pages 239-248

On the actual nature of the anti-ferromagnetism shown by unrestricted calculations on conjugated hydrocarbon rings

(2) San Fabian E a Moscardo F a

a UNIVERSITY OF ALICANTE (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; FERROMAGNETISM; MOLECULES; NUMERICAL METHODS;

COUPLED-CLUSTER CALCULATIONS; CYCLOBUTADIENES; FERROMAGNETIC SPIN; SPIN STATE; UNRESTRICTED HARTREE-FOCK;

GROUND STATE;

EID: 80755189911 PISSN: 14346060 EISSN: 14346079 Source Type: Journal
DOI: 10.1140/epjd/e2011-20290-1 Document Type: Article

Times cited : (8)

References (48)

1
- 33344458266
- Observation of zigzag and armchair edges of graphite using scanning tunneling microscopy and spectroscopy
- DOI 10.1103/PhysRevB.71.193406
- Y. Kobayashi K.I. Fukui T. Enoki K. Kusakabe Y. Kaburagi 2005 Phys. Rev. B 71 193406 2005PhRvB..71s3406K 10.1103/PhysRevB.71.193406 (Pubitemid 43285239)
- (2005) Physical Review B - Condensed Matter and Materials Physics , vol.71 , Issue.19 , pp. 193406
- Kobayashi, Y.¹ Fukui, K.-I.² Enoki, T.³ Kusakabe, K.⁴ Kaburagi, Y.⁵

2
- 33644523403
- Scanning tunneling microscopy and spectroscopy of the electronic local density of states of graphite surfaces near monoatomic step edges
- DOI 10.1103/PhysRevB.73.085421, 085421
- Y. Niimi T. Matsui H. Kambara K. Tagami M. Tsukada H. Fukuyama 2006 Phys. Rev. B 73 085421 2006PhRvB..73h5421N 10.1103/PhysRevB.73.085421 (Pubitemid 43297066)
- (2006) Physical Review B - Condensed Matter and Materials Physics , vol.73 , Issue.8 , pp. 1-8
- Niimi, Y.¹ Matsui, T.² Kambara, H.³ Tagami, K.⁴ Tsukada, M.⁵ Fukuyama, H.⁶

3
- 0030492538
- 1996JPSJ.65.1920F 10.1143/JPSJ.65.1920
- M. Fujita K. Wakabayashi K. Nakada K. Kusakabe 1996 J. Phys. Soc. 65 1920 1996JPSJ...65.1920F 10.1143/JPSJ.65.1920
- (1996) J. Phys. Soc. , vol.65 , pp. 1920
- Fujita, M.¹ Wakabayashi, K.² Nakada, K.³ Kusakabe, K.⁴

4
- 0000781318
- 1996PhRvB.5417954N 10.1103/PhysRevB.54.17954
- K. Nakada M. Fujita G. Dresselhaus M.S. Dresselhaus 1996 Phys. Rev. B 54 17954 1996PhRvB..5417954N 10.1103/PhysRevB.54.17954
- (1996) Phys. Rev. B , vol.54 , pp. 17954
- Nakada, K.¹ Fujita, M.² Dresselhaus, G.³ Dresselhaus, M.S.⁴

5
- 33751110207
- Half-metallic graphene nanoribbons
- DOI 10.1038/nature05180, PII NATURE05180
- Y.W. Son M.L. Cohen S.G. Louie 2006 Nature 444 347 2006Natur.444..347S 10.1038/nature05180 (Pubitemid 44764106)
- (2006) Nature , vol.444 , Issue.7117 , pp. 347-349
- Son, Y.-W.¹ Cohen, M.L.² Louie, S.G.³

6
- 34848908436
- First principles study of magnetism in nanographenes
- DOI 10.1063/1.2770722
- D.E. Jiang B.G. Sumpter S. Dai 2007 J. Chem. Phys. 127 124703 2007JChPh.127l4703J 10.1063/1.2770722 (Pubitemid 47502680)
- (2007) Journal of Chemical Physics , vol.127 , Issue.12 , pp. 124703
- Jiang, D.-E.¹ Sumpter, B.G.² Dai, S.³

7
- 55649087990
- 2008CPL.466.72J 10.1016/j.cplett.2008.10.022
- D.E. Jiang S. Dai 2008 Chem. Phys. Lett. 466 72 2008CPL...466...72J 10.1016/j.cplett.2008.10.022
- (2008) Chem. Phys. Lett. , vol.466 , pp. 72
- Jiang, D.E.¹ Dai, S.²

8
- 33751348065
- Energy gaps in graphene nanoribbons
- DOI 10.1103/PhysRevLett.97.216803
- Y.W. Son M.L. Cohen S.G. Louie 2006 Phys. Rev. Lett. 97 216803 2006PhRvL..97u6803S 10.1103/PhysRevLett.97.216803 (Pubitemid 44808139)
- (2006) Physical Review Letters , vol.97 , Issue.21 , pp. 216803
- Son, Y.-W.¹ Cohen, M.L.² Louie, S.G.³

9
- 38049131964
- 2008PhRvB.77c5411H 10.1103/PhysRevB.77.035411
- O. Hod V. Barone G.E. Scuseria 2008 Phys. Rev. B 77 035411 2008PhRvB..77c5411H 10.1103/PhysRevB.77.035411
- (2008) Phys. Rev. B , vol.77 , pp. 035411
- Hod, O.¹ Barone, V.² Scuseria, G.E.³

10
- 33846361065
- Electronic structure and stability of semiconducting graphene nanoribbons
- DOI 10.1021/nl0617033
- V. Barone O. Hod G.E. Scuseria 2006 Nano Lett. 6 2748 2006NanoL...6.2748B 10.1021/nl0617033 (Pubitemid 46129565)
- (2006) Nano Letters , vol.6 , Issue.12 , pp. 2748-2754
- Barone, V.¹ Hod, O.² Scuseria, G.E.³

11
- 34548168661
- Nonlocal exchange interaction removes half-metallicity in graphene nanoribbons
- DOI 10.1021/nl070593c
- E. Rudberg P. Salek Y. Luo 2007 Nano Lett. 7 2211 2007NanoL...7.2211R 10.1021/nl070593c (Pubitemid 47310108)
- (2007) Nano Letters , vol.7 , Issue.8 , pp. 2211-2213
- Rudberg, E.¹ Salek, P.² Luo, Y.³

12
- 70349233987
- 2009CPL.480.26M 10.1016/j.cplett.2009.08.032
- F. Moscardó E. San-Fabián 2009 Chem. Phys. Lett. 480 26 2009CPL...480...26M 10.1016/j.cplett.2009.08.032
- (2009) Chem. Phys. Lett. , vol.480 , pp. 26
- Moscardó, F.¹ San-Fabián, E.²

13
- 80755184883
- A. Guijarro, Depto. Química Orgánica, Univ. Alicante, Spain. Unpublished results
- A. Guijarro, Depto. Química Orgánica, Univ. Alicante, Spain. Unpublished results

14
- 0007888993
- 1989JChPh.91.1789B 10.1063/1.457084
- J. Baker 1989 J. Chem. Phys. 91 1789 1989JChPh..91.1789B 10.1063/1.457084
- (1989) J. Chem. Phys. , vol.91 , pp. 1789
- Baker, J.¹

15
- 0009727907
- 1970PhRvA.2.2268P 10.1103/PhysRevA.2.2268
- J. Paldus J. Čižek 1970 Phys. Rev. A 2 2268 1970PhRvA...2.2268P 10.1103/PhysRevA.2.2268
- (1970) Phys. Rev. A , vol.2 , pp. 2268
- Paldus, J.¹ Čižek, J.²

16
- 3442895828
- 1992PhRvL.69.2863W 10.1103/PhysRevLett.69.2863
- S.R. White 1992 Phys. Rev. Lett. 69 2863 1992PhRvL..69.2863W 10.1103/PhysRevLett.69.2863
- (1992) Phys. Rev. Lett. , vol.69 , pp. 2863
- White, S.R.¹

17
- 0000413978
- 1998JChPh.108.9246F 10.1063/1.476379
- G. Fano F. Ortolani L. Ziosi 1998 J. Chem. Phys. 108 9246 1998JChPh.108.9246F 10.1063/1.476379
- (1998) J. Chem. Phys. , vol.108 , pp. 9246
- Fano, G.¹ Ortolani, F.² Ziosi, L.³

18
- 38749108120
- Electronic ground state of higher acenes
- DOI 10.1021/jp0765087
- D.E. Jiang S. Dai 2008 J. Phys. Chem. A 112 332 10.1021/jp0765087 (Pubitemid 351184589)
- (2008) Journal of Physical Chemistry A , vol.112 , Issue.2 , pp. 332-335
- Jiang, D.-E.¹ Dai, S.²

19
- 67649880663
- 10.1021/jp9015728
- Z. Qu D. Zhang C. Liu Y. Jiang 2009 J. Phys. Chem. A 113 7909 10.1021/jp9015728
- (2009) J. Phys. Chem. A , vol.113 , pp. 7909
- Qu, Z.¹ Zhang, D.² Liu, C.³ Jiang, Y.⁴

20
- 70349324832
- 10.1039/b903815a
- T. Ishida J.I. Aihara 2009 Phys. Chem. Chem. Phys. 11 7197 10.1039/b903815a
- (2009) Phys. Chem. Chem. Phys. , vol.11 , pp. 7197
- Ishida, T.¹ Aihara, J.I.²

21
- 2942656823
- Oligoacenes: Theoretical prediction of open-shell singlet diradical ground states
- DOI 10.1021/ja048919w
- M. Bendikov H.M. Duong K. Starkey K.N. Houk E.A. Carter F. Wudl 2004 J. Am. Chem. Soc. 126 7416 10.1021/ja048919w (Pubitemid 38781456)
- (2004) Journal of the American Chemical Society , vol.126 , Issue.24 , pp. 7416-7417
- Bendikov, M.¹ Duong, H.M.² Starkey, K.³ Houk, K.N.⁴ Carter, E.A.⁵ Wudl, F.⁶

22
- 35148825478
- The radical character of the acenes: A density matrix renormalization group study
- DOI 10.1063/1.2768362
- J. Hachmann J.J. Dorando M. Aviles G.K.L. Chan 2007 J. Chem. Phys. 127 134309 2007JChPh.127m4309H 10.1063/1.2768362 (Pubitemid 47534191)
- (2007) Journal of Chemical Physics , vol.127 , Issue.13 , pp. 134309
- Hachmann, J.¹ Dorando, J.J.² Avils, M.³ Chan, G.K.-L.⁴

23
- 33746384926
- Electronic properties of acenes: Oligomer to polymer structure
- DOI 10.1103/PhysRevB.74.045426
- M.C. dos Santos 2006 Phys. Rev. B 74 045426 2242606 2006PhRvB..74d5426D 10.1103/PhysRevB.74.045426 (Pubitemid 44128413)
- (2006) Physical Review B - Condensed Matter and Materials Physics , vol.74 , Issue.4 , pp. 045426
- Dos Santos, M.C.¹

24
- 0037089372
- 2002PhRvB.65o5204R 10.1103/PhysRevB.65.155204
- C. Raghu Y.A. Pati S. Ramasesha 2002 Phys. Rev. B 65 155204 2002PhRvB..65o5204R 10.1103/PhysRevB.65.155204
- (2002) Phys. Rev. B , vol.65 , pp. 155204
- Raghu, C.¹ Pati, Y.A.² Ramasesha, S.³

25
- 72449193114
- 2009JChPh.131v4321H 10.1063/1.3270190
- B. Hajgato D. Szieberth P. Geerlings F.D. Proft M.S. Deleuze 2009 J. Chem. Phys. 131 224321 2009JChPh.131v4321H 10.1063/1.3270190
- (2009) J. Chem. Phys. , vol.131 , pp. 224321
- Hajgato, B.¹ Szieberth, D.² Geerlings, P.³ Proft, F.D.⁴ Deleuze, M.S.⁵

26
- 26844534384
- 1980JChPh.72.650K 10.1063/1.438955
- R. Krishnan J.S. Binkley R. Seeger J.A. Pople 1980 J. Chem. Phys. 72 650 1980JChPh..72..650K 10.1063/1.438955
- (1980) J. Chem. Phys. , vol.72 , pp. 650
- Krishnan, R.¹ Binkley, J.S.² Seeger, R.³ Pople, J.A.⁴

27
- 84986468715
- 10.1002/jcc.540040303
- T. Clark J. Chandrasekhar G.W. Spitznagel P.V.R. Schleyer 1983 J. Comput. Chem. 4 294 10.1002/jcc.540040303
- (1983) J. Comput. Chem. , vol.4 , pp. 294
- Clark, T.¹ Chandrasekhar, J.² Spitznagel, G.W.³ Schleyer, P.V.R.⁴

28
- 15744375697
- Gaussian, Inc., Wallingford, CT
- M.J. Frisch et al., Gaussian 03, Revision C.02 (Gaussian, Inc., Wallingford, CT, 2004)
- (2004) Gaussian 03, Revision C.02
- Frisch, M.J.¹

29
- 84893169025
- 10.1002/jcc.540141112
- M.W. Schmidt, et al. 1993 J. Comput. Chem. 14 1347 10.1002/jcc.540141112
- (1993) J. Comput. Chem. , vol.14 , pp. 1347
- Schmidt, M.W.¹

30
- 0033963034
- Molden: A pre- and post-processing program for molecular and electronic structures
- DOI 10.1023/A:1008193805436
- G. Schaftenaar J. Noordik 2000 J. Comput. Aided Mol. Design 14 123 10.1023/A:1008193805436 (Pubitemid 30110670)
- (2000) Journal of Computer-Aided Molecular Design , vol.14 , Issue.2 , pp. 123-134
- Schaftenaar, G.¹ Noordik, J.H.²

31
- 0000240133
- 1994JChPh.101.8972B 10.1063/1.468025
- A. Balkova R.J. Bartlett 1994 J. Chem. Phys. 101 8972 1994JChPh.101.8972B 10.1063/1.468025
- (1994) J. Chem. Phys. , vol.101 , pp. 8972
- Balkova, A.¹ Bartlett, R.J.²

32
- 0001609366
- 2000JChPh.112.8785S 10.1063/1.481494
- J. Sancho-García J. Pittner P. Cársky I. Hubac 2000 J. Chem. Phys. 112 8785 2000JChPh.112.8785S 10.1063/1.481494
- (2000) J. Chem. Phys. , vol.112 , pp. 8785
- Sancho-García, J.¹ Pittner, J.² Cársky, P.³ Hubac, I.⁴

33
- 36149012221
- 69063 1955PhRv.97.1509L 10.1103/PhysRev.97.1509
- P.O. Löwdin 1955 Phys. Rev. 97 1509 69063 1955PhRv...97.1509L 10.1103/PhysRev.97.1509
- (1955) Phys. Rev. , vol.97 , pp. 1509
- Löwdin, P.O.¹

34
- 0011627934
- 1986JChPh.84.4530S 10.1063/1.450026
- H.B. Schlegel 1986 J. Chem. Phys. 84 4530 1986JChPh..84.4530S 10.1063/1.450026
- (1986) J. Chem. Phys. , vol.84 , pp. 4530
- Schlegel, H.B.¹

35
- 33845282744
- 10.1021/ja00248a012
- C. Sosa H.B. Schlegel 1987 J. Am. Chem. Soc. 109 4193 10.1021/ja00248a012
- (1987) J. Am. Chem. Soc. , vol.109 , pp. 4193
- Sosa, C.¹ Schlegel, H.B.²

36
- 0005104363
- 10.1021/j100322a014
- H.B. Schlegel 1988 J. Phys. Chem. 92 3075 10.1021/j100322a014
- (1988) J. Phys. Chem. , vol.92 , pp. 3075
- Schlegel, H.B.¹

37
- 0011628090
- 1988JChPh.88.6991K 10.1063/1.454397
- P.J. Knowles N.C. Handy 1988 J. Chem. Phys. 88 6991 1988JChPh..88.6991K 10.1063/1.454397
- (1988) J. Chem. Phys. , vol.88 , pp. 6991
- Knowles, P.J.¹ Handy, N.C.²

38
- 19944394547
- Spin polarization and annihilation for radicals and diradicals
- DOI 10.1002/qua.20478
- E.R. Davidson A.E. Clark 2005 Int. J. Quantum Chem. 103 1 2005IJQC..103....1D 10.1002/qua.20478 (Pubitemid 40751256)
- (2005) International Journal of Quantum Chemistry , vol.103 , Issue.1 , pp. 1-9
- Davidson, E.R.¹ Clark, A.E.²

39
- 28844506801
- Approximate treatment of higher excitations in coupled-cluster theory
- DOI 10.1063/1.2121589, 214105
- M. Kallay J. Gauss 2005 J. Chem. Phys. 123 214105 2005JChPh.123u4105K 10.1063/1.2121589 (Pubitemid 41779769)
- (2005) Journal of Chemical Physics , vol.123 , Issue.21 , pp. 1-13
- Kallay, M.¹ Gauss, J.²

40
- 80755184880
- and the integral packages molecule (J. Almlöf, P.R. Taylor), props (P.R. Taylor), abacus (T. Helgaker, H.J. Aa. Jensen, P. Jørgensen, J. Olsen), and ecp routines by A.V. Mitin, C. van Wüllen. For the current version, see
- J.F. Stanton, J. Gauss, M.E. Harding, P.G. Szalay with contributions from A.A. Auer, R.J. Bartlett, U. Benedikt, C. Berger, D.E. Bernholdt, Y.J. Bomble, O. Christiansen, M. Heckert, O. Heun, C. Huber, T.-C. Jagau, D. Jonsson, J. Juslius, K. Klein, W.J. Lauderdale, D.A. Matthews, T. Metzroth, D.P. O'Neill, D.R. Price, E. Prochnow, K. Ruud, F. Schiffmann, S. Stopkowicz, A. Tajti, J. Vázquez, F. Wang, J.D. Watts and the integral packages molecule (J. Almlöf, P.R. Taylor), props (P.R. Taylor), abacus (T. Helgaker, H.J. Aa. Jensen, P. Jørgensen, J. Olsen), and ecp routines by A.V. Mitin, C. van Wüllen. For the current version, see http://www.cfour.de
- Stanton, J.F.¹ Gauss, J.² Harding, M.E.³ Szalay, A.A.⁴ Auer, P.G.⁵ Bartlett, R.J.⁶ Benedikt, U.⁷ Berger, C.⁸ Bernholdt, D.E.⁹ Bomble, Y.J.¹⁰ Christiansen, O.¹¹ Heckert, M.¹² Heun, O.¹³ Huber, C.¹⁴ Jagau, T.-C.¹⁵ Jonsson, D.¹⁶ Juslius, J.¹⁷ Klein, K.¹⁸ Lauderdale, W.J.¹⁹ Matthews, D.A.²⁰ more..

41
- 0035880942
- MRCC, a string-based quantum chemical program suite written by M. Kállay, see also as well as
- MRCC, a string-based quantum chemical program suite written by M. Kállay, see also M. Kállay, P.R. Surján, J. Chem. Phys. 115, 2945 (2001) as well as: http://tc03.fkt.bme.hu/
- (2001) J. Chem. Phys. , vol.115 , pp. 2945
- Kállay, M.¹ Surján, P.R.²

42
- 11744283687
- 1969JChPh.51.2657H 10.1063/1.1672392
- W. Hehre R. Stewart J. Pople 1969 J. Chem. Phys. 51 2657 1969JChPh..51.2657H 10.1063/1.1672392
- (1969) J. Chem. Phys. , vol.51 , pp. 2657
- Hehre, W.¹ Stewart, R.² Pople, J.³

43
- 2442617487
- 10.1021/ja00523a008
- J.S. Binkley J.A. Pople W.J. Hehre 1980 J. Am. Chem. Soc. 102 939 10.1021/ja00523a008
- (1980) J. Am. Chem. Soc. , vol.102 , pp. 939
- Binkley, J.S.¹ Pople, J.A.² Hehre, W.J.³

44
- 33748545144
- 10.1007/BF00533485
- P.C. Hariharan J.A. Pople 1973 Theor. Chim. Acta 28 213 10.1007/BF00533485
- (1973) Theor. Chim. Acta , vol.28 , pp. 213
- Hariharan, P.C.¹ Pople, J.A.²

45
- 33747253731
- 2006JChPh.125f4310E 10.1063/1.2222366
- M. Eckert-Maksic M. Vazdar M. Barbatti H. Lischka Z.B. Maksic 2006 J. Chem. Phys. 125 064310 2006JChPh.125f4310E 10.1063/1.2222366
- (2006) J. Chem. Phys. , vol.125 , pp. 064310
- Eckert-Maksic, M.¹ Vazdar, M.² Barbatti, M.³ Lischka, H.⁴ Maksic, Z.B.⁵

46
- 0000443249
- 1972RvMP.44.451D 10.1103/RevModPhys.44.451
- E.R. Davidson 1972 Rev. Mod. Phys. 44 451 1972RvMP...44..451D 10.1103/RevModPhys.44.451
- (1972) Rev. Mod. Phys. , vol.44 , pp. 451
- Davidson, E.R.¹

47
- 0000588905
- 1998PhRvL.81.866G 10.1103/PhysRevLett.81.866
- S. Goedecker C.J. Umrigar 1998 Phys. Rev. Lett. 81 866 1998PhRvL..81..866G 10.1103/PhysRevLett.81.866
- (1998) Phys. Rev. Lett. , vol.81 , pp. 866
- Goedecker, S.¹ Umrigar, C.J.²

48
- 76649117116
- 2010PhRvA.81b2504H 10.1103/PhysRevA.81.022504
- N. Helbig I.V. Tokatly A. Rubio 2010 Phys. Rev. A 81 022504 2010PhRvA..81b2504H 10.1103/PhysRevA.81.022504
- (2010) Phys. Rev. A , vol.81 , pp. 022504
- Helbig, N.¹ Tokatly, I.V.² Rubio, A.³

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