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Volumn 101, Issue 32, 1997, Pages 5783-5788

Theoretical estimation of vibrational frequencies involving transition metal compounds

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; COMPUTATIONAL METHODS; ELECTRONIC STRUCTURE; MATHEMATICAL MODELS; MOLECULAR VIBRATIONS;

EID: 0031558333     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp963952t     Document Type: Article
Times cited : (16)

References (37)
  • 10
    • 0001645699 scopus 로고
    • Sosa, C.; Andzelm, J.; Elkin, B. C.; Wimmer, E.; Dobbs, K. D.; Dixon, D. A. J. Phys. Chem. 1992, 96, 6630. This work compares two DFT implementations with earlier Hartree - Fock studies using small allelectron basis sets (Dobbs, K. D.; Hehre, W. J. J. Comput. Chem. 1987, 8, 861, 880.).
    • (1992) J. Phys. Chem. , vol.96 , pp. 6630
    • Sosa, C.1    Andzelm, J.2    Elkin, B.C.3    Wimmer, E.4    Dobbs, K.D.5    Dixon, D.A.6
  • 11
    • 84988112847 scopus 로고
    • Sosa, C.; Andzelm, J.; Elkin, B. C.; Wimmer, E.; Dobbs, K. D.; Dixon, D. A. J. Phys. Chem. 1992, 96, 6630. This work compares two DFT implementations with earlier Hartree - Fock studies using small allelectron basis sets (Dobbs, K. D.; Hehre, W. J. J. Comput. Chem. 1987, 8, 861, 880.).
    • (1987) J. Comput. Chem. , vol.8 , pp. 861
    • Dobbs, K.D.1    Hehre, W.J.2
  • 13
    • 33744686211 scopus 로고
    • Delley, B.; Wrinn, M.; Lüthi, H. P. J. Chem. Phys. 1994, 100, 5785. Ziegler and co-workers have also reported DFT studies of TM-carbonyls, see: Bérces, A.; Ziegler, T. J. Phys. Chem. 1994, 98, 13233 and Fan, L.; Ziegler, T. J. Phys. Chem. 1992, 96, 6937.
    • (1994) J. Chem. Phys. , vol.100 , pp. 5785
    • Delley, B.1    Wrinn, M.2    Lüthi, H.P.3
  • 14
    • 0000518179 scopus 로고
    • Delley, B.; Wrinn, M.; Lüthi, H. P. J. Chem. Phys. 1994, 100, 5785. Ziegler and co-workers have also reported DFT studies of TM-carbonyls, see: Bérces, A.; Ziegler, T. J. Phys. Chem. 1994, 98, 13233 and Fan, L.; Ziegler, T. J. Phys. Chem. 1992, 96, 6937.
    • (1994) J. Phys. Chem. , vol.98 , pp. 13233
    • Bérces, A.1    Ziegler, T.2
  • 15
    • 0001431268 scopus 로고
    • Delley, B.; Wrinn, M.; Lüthi, H. P. J. Chem. Phys. 1994, 100, 5785. Ziegler and co-workers have also reported DFT studies of TM-carbonyls, see: Bérces, A.; Ziegler, T. J. Phys. Chem. 1994, 98, 13233 and Fan, L.; Ziegler, T. J. Phys. Chem. 1992, 96, 6937.
    • (1992) J. Phys. Chem. , vol.96 , pp. 6937
    • Fan, L.1    Ziegler, T.2
  • 25
    • 85033318991 scopus 로고    scopus 로고
    • M.S. Thesis, University of Memphis
    • Simple modeling of environmental effects by the inclusion of cationic counterions brings the predicted vibrational frequencies into better agreement with experimental frequencies, see: Raby, P. D. M.S. Thesis, University of Memphis, 1996.
    • (1996)
    • Raby, P.D.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.