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Volumn 110, Issue 8, 2006, Pages 2746-2758

Beyond vinyl: Electronic structure of unsaturated propen-1-yl, propen-2-yl, 1-buten-2-yl, and trans-2-buten-2-yl hydrocarbon radicals

Author keywords

[No Author keywords available]

Indexed keywords

EXCITATION ENERGIES; RYDBERG STATE QUANTUM DEFECTS;

EID: 33644930860     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp055375r     Document Type: Article
Times cited : (19)

References (46)
  • 3
    • 0003619452 scopus 로고    scopus 로고
    • Gardiner, W. C., Ed. Springer: New York
    • Gardiner, W. C., Ed. Gas-Phase Combustion Chemistry; Springer: New York, 2000.
    • (2000) Gas-phase Combustion Chemistry
  • 23
    • 0004040381 scopus 로고
    • Stanton, J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W. J.; Bartlett, R. J. ACES II, 1993. The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and P. R. Taylor, and the PROPS property evaluation integral code of P. R. Taylor.
    • (1993) ACES II
    • Stanton, J.F.1    Gauss, J.2    Watts, J.D.3    Lauderdale, W.J.4    Bartlett, R.J.5
  • 45
    • 33644921088 scopus 로고    scopus 로고
    • note
    • y components, 2.42, is very close to the sum at the other geometries.
  • 46
    • 33644906003 scopus 로고    scopus 로고
    • note
    • The vertical excitation energies for the 3p ← π transitions in ethylene were calculated at the EOM-EE-CCSD/6-311(2+,2+)G** level of theory (spherical functions were used). The orientation of the molecule was as follows: the carbon atoms are on the x axis, xy is the plane of the molecule, and the z axis is perpendicular to the plane. The ionization potential was calculated at the EOM-IP-CCSD/6-311(2+,2+)G** level of theory.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.