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Volumn 92, Issue 3, 1997, Pages 359-364

Trans cis isomerization in long linear polyenes as beta-carotene models: A comparative CAS-PT2 and DFT study

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EID: 0001516580     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/002689797170095     Document Type: Article
Times cited : (20)

References (17)
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    • Everett, S.A.1    Kundu, S.C.2    Maddix, S.3    Willson, R.L.4
  • 4
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    • Horspool W.M., Song P.-S., (eds), New York: CRC Press, Chap. 16
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    • Mathis, P.1
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    • Ames, B. N., 1983. Science, 221:1256
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    • Ames, B.N.1
  • 11
    • 85024076835 scopus 로고    scopus 로고
    • All CAS-SCF and DFT(B3LYP) optimizations, MEP (via the IRC method) and analytical frequencies calculations have been performed using the computational tools available in Gaussian 94, Revision B.2, Frisch, M. J., Trucks, G. W., Schlegel, H. B., Gill, P. M. W., Johnson, B. G., Robb, M. A., Cheeseman, J. R., Keith, T., Petersson, G. A., Montgomery, J. A., Raghavachari, K., Al-Laham, M. A., Zakrz ewski, V. G., Ortiz, J. V., Foresman, J. B., Peng, C. Y., Ayala, P. Y., Chen, W., Wong, M. W., Andres, J. L., Replogle, E. S., Gomperts, R., Martin, R. L., Fox, D. J., Binkley, J. S., Defrees, D. J., Baker, J., Stewart, J. P., Head-Gordon, M., Gonz alez, C., and Pople, J. A., 1995, Gaussian 94, Revision B.2 (Pittsburgh PA:Gaussian Inc.)
    • All CAS-SCF and DFT(B3LYP) optimizations, MEP (via the IRC method) and analytical frequencies calculations have been performed using the computational tools available in Gaussian 94, Revision B.2, Frisch, M. J., Trucks, G. W., Schlegel, H. B., Gill, P. M. W., Johnson, B. G., Robb, M. A., Cheeseman, J. R., Keith, T., Petersson, G. A., Montgomery, J. A., Raghavachari, K., Al-Laham, M. A., Zakrz ewski, V. G., Ortiz, J. V., Foresman, J. B., Peng, C. Y., Ayala, P. Y., Chen, W., Wong, M. W., Andres, J. L., Replogle, E. S., Gomperts, R., Martin, R. L., Fox, D. J., Binkley, J. S., Defrees, D. J., Baker, J., Stewart, J. P., Head-Gordon, M., Gonz alez, C., and Pople, J. A., 1995, Gaussian 94, Revision B.2 (Pittsburgh PA:Gaussian Inc.).
  • 12
    • 85024065894 scopus 로고    scopus 로고
    • Ab initio multi-reference MP2 isomerization barriers were computed using the CAS-PT2 methodology available in MOLCAS, Version 3.1, Andersson, K., Fülscher, M. P., Karlstrom, G., Lindh, R., Malmqvist, P.-A., Olsen, J., Roos, B. O., Sadlej, A. J., (University of Lund, Sweden) Blomberg, M. R. A., Siegbahn, P. E. M., (University of Stockholm, Sweden), Kellö, V., Noga, J., and Urban, M., (Comenius University, Slovakia) 1993, Molcas, Version 3.1, (PO Widmark, IBM, Sweden)
    • Ab initio multi-reference MP2 isomerization barriers were computed using the CAS-PT2 methodology available in MOLCAS, Version 3.1, Andersson, K., Fülscher, M. P., Karlstrom, G., Lindh, R., Malmqvist, P.-A., Olsen, J., Roos, B. O., Sadlej, A. J., (University of Lund, Sweden) Blomberg, M. R. A., Siegbahn, P. E. M., (University of Stockholm, Sweden), Kellö, V., Noga, J., and Urban, M., (Comenius University, Slovakia) 1993, Molcas, Version 3.1, (PO Widmark, IBM, Sweden).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.