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Volumn 118, Issue 19, 1996, Pages 4636-4647

Unimolecular isomerizations and oxygen atom loss in formaldehyde and acetaldehyde carbonyl oxides. A theoretical investigation

Author keywords

[No Author keywords available]

Indexed keywords

ACETALDEHYDE; FORMALDEHYDE;

EID: 15844422805     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja953858a     Document Type: Article
Times cited : (136)

References (76)
  • 51
    • 0001685342 scopus 로고
    • Schaefer, H. F., Ed.; Plenum: New York.
    • (a) Pulaj, P In Modern Theoretical Chemistry; Schaefer, H. F., Ed.; Plenum: New York. 1977. Vol. 4, p 153.
    • (1977) Modern Theoretical Chemistry , vol.4 , pp. 153
    • Pulaj, P.1
  • 58
    • 0001629812 scopus 로고
    • Lowdin, P. O., Pullman, B., Eds.: D. Reidel: Dordrecht, The Netherlands
    • (d) Buenker, R. J.; Peyerimhoff, S. D. In New Horizons of Quantum Chemistry; Lowdin, P. O., Pullman, B., Eds.: D. Reidel: Dordrecht, The Netherlands, 1983; p 183.
    • (1983) New Horizons of Quantum Chemistry , pp. 183
    • Buenker, R.J.1    Peyerimhoff, S.D.2
  • 60
    • 1542577431 scopus 로고
    • Lowdin, P. O., Pullman, B., Eds.; D. Reidel: Dordrecht, The Netherlands
    • Davidson, E. R. In Nev. Horizons of Quantum Chemistry. Lowdin, P. O., Pullman, B., Eds.; D. Reidel: Dordrecht, The Netherlands, 1983: p 17.
    • (1983) Nev. Horizons of Quantum Chemistry , pp. 17
    • Davidson, E.R.1
  • 74
    • 84889539627 scopus 로고    scopus 로고
    • note
    • 58 and the active orbitals of the singlet state were reoptimized in a separate CASSCF(S.8) calculation. All calculations were accomplished using the GAMESS code.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.