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Volumn 4, Issue 12, 1998, Pages 2550-2557

Ethylenedione: An intrinsically short-lived molecule

Author keywords

Ab initio calculations; Ketones; Mass spectrometry; Spin crossover

Indexed keywords

ETHYLENE DERIVATIVE; ETHYLENE DIOXIDE; KETONE; UNCLASSIFIED DRUG;

EID: 0031773652     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1521-3765(19981204)4:12<2550::AID-CHEM2550>3.0.CO;2-E     Document Type: Article
Times cited : (103)

References (82)
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    • note
    • Molpro 96.4 is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almlöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor and R. Lindh, 1996.
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    • V, is negative because it refers to the formation of an anion from a cation, whereas the sum of EA and IE represents the reverse. Therefore, the signs of these values differ, but their totals are reasonably consistent.
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    • note
    • This time interval is estimated from the assumption of two collisions occurring within a single collision cell. Given a flight path of about 1 cm for the transient neutral molecule, we obtain a flight time of ca. 60 ns for 8 keV ions or 30 ns for one half-life.
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    • note
    • -1 above the minimum, even at much higher levels of theory.
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    • For examples of a conceptually suitable technique, see a) S. Wolf, G. Sommerer, S. Rutz, E. Schreiber, T. Leisner, L. Wöste, R. S. Berry, Phys. Rev. Lett. 1995, 75, 4177; b) D. W. Boo, Y. Ozaki, L. H. Andersen, W. C. Lineberger. J. Phys. Chem. A 1997, 101, 6688.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.