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Physical Chemistry Chemical Physics
Volumn 11, Issue 40, 2009, Pages 9013-9024
In search for an optimal methodology to calculate the valence electron affinities of temporary anions
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EID: 70350037521     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b908870a     Document Type: Article
Times cited : (25)
References (127)
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    • The correlation achieved by using the optimized value of λ in ref. 23 is used for comparing with our results, since it is better than that obtained with an average λ (ref. 23), which has yielded y = 0.78 x + 0.15. This is because the latter has a slope which is more biased from and ideal prediction of slope 1, (although it having a smaller intercept and a slightly better correlation index). The procedure outline in ref. 23 is able to yield the state and its properties as well as its total energy, this meaning it does not require orbital energies and does not rely (as well as the procedure outline here) on the Koopmans' approximation. All correlations in this work (Fig. 3-6,8) follow the convention of plotting the experimental values as abscissa and calculated ones as ordinate
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    • N type or dipole bound anions have been calculated, no valence EA have neither suggested nor compared to the experimental one. See
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.