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Volumn 104, Issue 38, 2000, Pages 8744-8758

Using valence bond theory to understand electronic excited states: Application to the hidden excited state (21Ag) of C2nH2n+2 (n = 2-14) polyenes

Author keywords

[No Author keywords available]

Indexed keywords

ASYMPTOTIC STABILITY; BINDING ENERGY; ELECTRONIC STRUCTURE; GROUND STATE; ISOMERIZATION;

EID: 0034726904     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp000847h     Document Type: Article
Times cited : (55)

References (84)
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    • Contribution of Quantum Chemistry to the Study of Dienes and Polyenes
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    • Branchadell, V.; Sodupe, M.; Oliva, A.; Bertrdn, J. Contribution of Quantum Chemistry to the Study of Dienes and Polyenes, in ne Chemistry of Dienes and Polyenes; Rappoport, Z., Ed.; John Wiley & Sons: Chichester, 1997; Vol. 1, pp 1-23.
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  • 26
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    • (b) For a recent theoretical treatment using a variety of methods, see: Choi, C. H.; Kertesz, M.; Karpfen, A. /. Chem. Phys. 1997, 107, 6712-6721.
    • (1997) Chem. Phys. , vol.107 , pp. 6712-6721
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  • 44
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    • Applications to radicals, diradicals, and systems which involve heteroatoms have been recently completed successfully and will be published. Applications to triplet and other states of polyenes have been described in ref 3
    • (a) Applications to radicals, diradicals, and systems which involve heteroatoms have been recently completed successfully and will be published. Applications to triplet and other states of polyenes have been described in ref 3.
  • 45
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    • In SCVB and GVB theories, ionicity is embedded in the distortion of the atomic Orbitals (ref 33, 34). See, however, explicit treatment of ionicity in ref 35
    • (b) In SCVB and GVB theories, ionicity is embedded in the distortion of the atomic Orbitals (ref 33, 34). See, however, explicit treatment of ionicity in ref 35.
  • 46
    • 0003370015 scopus 로고
    • Lawley, . K. P., Ed.; John Wiley & Sons: New York
    • Cooper, D. L.; Gerratt, J.; Raimondi, M. Adv. Chem. Phys; Lawley, . K. P., Ed.; John Wiley & Sons: New York, 1987, Vol. 69, pp 319-397.
    • (1987) Adv. Chem. Phys , vol.69 , pp. 319-397
    • Cooper, D.L.1    Gerratt, J.2    Raimondi, M.3
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    • One inputs the spin alternated wave function as a guess into any existing software and obtains the energy of the guess, as described in Hiberty, P. C.; Danovich, D.; Shurki, A.; Shaik, S. J. Am. Chem. Soc. 1995, 117, 7760-7768.
    • (1995) J. Am. Chem. Soc. , vol.117 , pp. 7760-7768
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    • Wu, W. Ph.D. thesis, Xiamen University, 1989.
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    • (b) Multireference perturbation theory (CASPT2/CASPT3), see: Werner, H.-J. Mol. Phys. 1996, 89, 645-661.
    • (1996) Mol. Phys. , vol.89 , pp. 645-661
    • Werner, H.-J.1
  • 61
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    • Crossing bonds create linear dependency of the Rumer basis set. See ref 45
    • Crossing bonds create linear dependency of the Rumer basis set. See ref 45.
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    • For a pioneering recognition of the role of the conical intersection as a funnel in photophysics, see: Gerhartz, W.; Poshusta, R. D.; Michl, J. J. Am. Chem. Soc. 1977, 99, 4263-4271.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.