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Volumn 118, Issue 21, 2003, Pages 9614-9622

Electronic structure of the 1,3,5-tridehydrobenzene triradical in its ground and excited states

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; BINDING ENERGY; CALCULATIONS; CHARACTERIZATION; ELECTRONIC STRUCTURE; FREQUENCIES; GROUND STATE; PHASE EQUILIBRIA;

EID: 0037665251     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1569845     Document Type: Article
Times cited : (56)

References (57)
  • 42
    • 0037793709 scopus 로고    scopus 로고
    • note
    • Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institue for the U.S. Department of Energy under Contract No. DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information.
  • 44
    • 0038808283 scopus 로고
    • note
    • J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, computer code ACES II, 1993. The package also contains modified versions of the Molecule Gaussian integral program of J. Almlöf and P. R. Taylor, the Abacus integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and P. R. Taylor, and the Props property evaluation integral code of P. R. Taylor.
    • (1993) Computer Code ACES II
    • Stanton, J.F.1    Gauss, J.2    Watts, J.D.3    Lauderdale, W.J.4    Bartlett, R.J.5
  • 47
    • 0011564270 scopus 로고
    • note
    • In a system with a threefold axis the potential surface of the Jahn-Teller distortions consists of three equivalent minima and three transition states connecting them [E. R. Davidson and W. T. Borden, J. Phys. Chem. 87, 4783 (1983)]. Pseudorotation between each pair of the equivalent minima proceeds through one of the equivalent transition states and vice versa.
    • (1983) J. Phys. Chem. , vol.87 , pp. 4783
    • Davidson, E.R.1    Borden, W.T.2
  • 48
    • 0038808284 scopus 로고    scopus 로고
    • note
    • 2 undergoes a second-order Jahn-Teller distortion by rotating one of the methylene groups and disrupting the conjugated π-system of the molecule.
  • 51
    • 0038131419 scopus 로고    scopus 로고
    • note
    • The singlet-triplet adiabatic energy separation is less than 1 kcal/mol on the SF-DFT/6-311 + + G** level, the singlet state being lower in energy.
  • 52
    • 0030123830 scopus 로고    scopus 로고
    • note
    • This is similar to some excited states in radicals [D. Maurice and M. Head-Gordon, J. Phys. Chem. 100, 6131 (1996)]. Despite this, the EOM-CCSD method treats such states accurately.
    • (1996) J. Phys. Chem. , vol.100 , pp. 6131
    • Maurice, D.1    Head-Gordon, M.2
  • 53
    • 0038131418 scopus 로고    scopus 로고
    • note
    • The active space includes all orbitals and electrons shows in Fig. 3, i.e., six π orbitals and three σ orbitals, and nine electrons (9 × 9). Root averaging was used to calculate the degenerate states.
  • 55
    • 0037793708 scopus 로고    scopus 로고
    • note
    • 1 state of 1,3,5-tridehydrobenzene.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.