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Volumn 111, Issue 10, 2007, Pages 2028-2032

Polarizability of small carbon cluster anions from first principles

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CARRIER CONCENTRATION; COMPUTATIONAL COMPLEXITY; CORRELATION METHODS; DENSITY FUNCTIONAL THEORY; QUANTUM THEORY;

EID: 34047206703     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp068443y     Document Type: Article
Times cited : (15)

References (64)
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    • See, e.g., Rösch, N.; Trickey, S. B. J. Chem. Phys. 1997, 106, 8940. and references therein. Because of error cancellation between neutral and anionic forms, and because the use of finite Gaussian basis sets effectively confines the unbound electron to a spherical box, electron affinities for such systems are often quite reasonable:
    • See, e.g., Rösch, N.; Trickey, S. B. J. Chem. Phys. 1997, 106, 8940. and references therein. Because of error cancellation between neutral and anionic forms, and because the use of finite Gaussian basis sets effectively confines the unbound electron to a spherical "box", electron affinities for such systems are often quite reasonable:
  • 28
    • 17544377133 scopus 로고    scopus 로고
    • We do not discuss the carbon dimer here because it is well-known to have a pathological multi-reference character and lessons learned from it are not directly applicable to the larger systems. See, e.g, Sherrill, C. D, Piecuch, P. J. Chem. Phys. 2005, 122, 124104, and references therein
    • We do not discuss the carbon dimer here because it is well-known to have a "pathological" multi-reference character and lessons learned from it are not directly applicable to the larger systems. See, e.g., Sherrill, C. D.; Piecuch, P. J. Chem. Phys. 2005, 122, 124104, and references therein.
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    • 2 with a core cutoff radius of 1.3 au for both s and p electrons was used.
    • 2 with a core cutoff radius of 1.3 au for both s and p electrons was used.
  • 50
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    • Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, J. A, Vreven, T, Jr, Kudin, K. N, Burant, J. C, Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, R. L, Fox, D. J, Keith, T, Al-La
    • Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A.; Vreven, T., Jr.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Revision C.01wis2 (WIS customized version 2); Gaussian, Inc., Wallingford, CT, 2004.
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    • Note that in the preliminary work of ref. 14, finite LDA polarizability values for C2- and C3- were shown. These values are not physically meaningful. Finite values will always be obtained for any choice of a finite real-space domain, as the walls of the domain limit the variational freedom of the Kohn-Sham orbitals. In a similar vein, finite values for polarizability of anions that are unbound within LDA can also be obtained with a finite localized basis set [see, e.g, Galbraith, J. M, Schaefer, H. F, III. J. Chem. Phys. 1996, 105, 862, As pointed out in ref. 21, these values are not physical either. Also note that the B97-1 calculation yielded a marginally bound electron and, to an extent, may be susceptible to the same problem despite its good agreement with the CC calculations
    • - were shown. These values are not physically meaningful. Finite values will always be obtained for any choice of a finite real-space domain, as the "walls" of the domain limit the variational freedom of the Kohn-Sham orbitals. In a similar vein, finite values for polarizability of anions that are unbound within LDA can also be obtained with a finite localized basis set [see, e.g., Galbraith, J. M.; Schaefer, H. F., III. J. Chem. Phys. 1996, 105, 862]. As pointed out in ref. 21, these values are not physical either. Also note that the B97-1 calculation yielded a marginally bound electron and, to an extent, may be susceptible to the same problem despite its good agreement with the CC calculations.


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