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Volumn 255-256, Issue 1-3, 2006, Pages 123-129

Electron affinities of polynuclear aromatic hydrocarbons and negative-ion chemical-ionization sensitivities

Author keywords

Chemical ionization mass spectrometry; Computational chemistry; Electron affinity; Polynuclear aromatic hydrocarbon (PAH)

Indexed keywords


EID: 33747100905     PISSN: 13873806     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijms.2006.04.008     Document Type: Article
Times cited : (8)

References (48)
  • 4
    • 0003832736 scopus 로고
    • Bjørseth A. (Ed), Marcel Dekker Inc., New York
    • In: Bjørseth A. (Ed). Handbook of Polycyclic Aromatic Hydrocarbons vol. 1 (1983), Marcel Dekker Inc., New York
    • (1983) Handbook of Polycyclic Aromatic Hydrocarbons , vol.1
  • 16
    • 33747117421 scopus 로고    scopus 로고
    • See also:
  • 20
    • 33747146191 scopus 로고    scopus 로고
    • L.D. Betowski, M. Enlow, L. Riddick, D.H. Aue, J. Phys. Chem. A (to be published).
  • 25
    • 33747147214 scopus 로고    scopus 로고
    • D.H. Aue, J. Caras, M. Guidoni (to be published)
  • 26
    • 33747128994 scopus 로고    scopus 로고
    • We have evaluated optimium scale factors for numerous PAH's and their anions and find that the DFT scale factors differ with basis set between 0.96 for the B3LYP/4-31G or 6-31G(d) levels to 0.97 for the B3LYP/6-311G(d,p) level. For thermal terms and entropies, such variation has little effect. For zero-point energies, the 0.99 scale factor fits experimental zero-point energies for unsaturated hydrocarbons reasonably well.
  • 38
    • 33747136342 scopus 로고    scopus 로고
    • NIST Standard Reference Database Number 69, March 1998 Release, Negative Ion Energetics data compiled by J.E. Bartmess (http://www.webbook.nist.gov/chemistry/).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.