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Volumn 121, Issue 14, 2004, Pages 7030-7031

Characterization of the hyperline of D1/D0 conical intersections between the maleic acid and fumaric acid anion radicals

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CARBON; ETHYLENE; ISOMERIZATION; ISOMERS; OPTIMIZATION;

EID: 7544248776     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1785144     Document Type: Article
Times cited : (8)

References (19)
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    • (1992) Bull. Chem. Soc. Jpn. , vol.65 , pp. 2267
    • Kikuchi, O.1    Oshiyama, T.2    Takahashi, O.3    Tokumaru, K.4
  • 5
    • 0011162030 scopus 로고
    • O. Kikuchi, T. Oshiyama, O. Takahashi, and K. Tokumaru, Bull. Chem. Soc. Jpn. 65, 2267 (1992); T. Oshiyama, O. Takahashi, K. Morihashi, O. Kikuchi, and K. Tokumaru, ibid. 66, 1622 (1993); O. Takahashi and O. Kikuchi, J. Mol. Struct.: THEOCHEM 313, 207 (1994).
    • (1994) J. Mol. Struct.: THEOCHEM , vol.313 , pp. 207
    • Takahashi, O.1    Kikuchi, O.2
  • 7
    • 33750542454 scopus 로고
    • T. Shida and W. H. Hamill, J. Chem. Phys. 44, 2375 (1966); 44, 4372 (1966).
    • (1966) J. Chem. Phys. , vol.44 , pp. 4372
  • 9
    • 7544227756 scopus 로고
    • V. A. Sazhnikov, M. Rakhmatov, and M. V. Alfimov, Dokl. Akad. Nauk SSSR 241, 1378 (1978); Chem. Phys. Lett. 71, 33 (1980).
    • (1980) Chem. Phys. Lett. , vol.71 , pp. 33
  • 15
    • 0242417585 scopus 로고    scopus 로고
    • A. Migani, M. A. Robb, and M. Olivucci, J. Am. Chem. Soc. 125, 2804 (2003); O. Weingart, A. Migani, M. Olivucci, M. A. Robb, V. Buss, and P. Hunt, J. Phys. Chem. A 108, 4685 (2004).
    • (2003) J. Am. Chem. Soc. , vol.125 , pp. 2804
    • Migani, A.1    Robb, M.A.2    Olivucci, M.3
  • 18
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    • note
    • Inclusion of two additional orbitals corresponding to the OH oxygen π-type lone pairs did not improve the wave functions (i.e., >1.99 occupancies) for planar species.
  • 19
    • 7544234427 scopus 로고    scopus 로고
    • note
    • The carbon atoms are consecutively numbered along the chain; thus, C2 and C3 are the ethylenic carbons. Adopted conformations of the carbonyl and hydroxyl groups (see Fig. 1) are based on the most stable geometries of MA⊃ and FA" predicted by our preliminary Hartree-Fock and density functional calculations.


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