Towards an understanding of the nature of superhalogen anions: an ab initio study of the ? system
作者： Celina Sikorska , Piotr Skurski
DOI: 10.1080/00268976.2012.656722
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摘要: The calculations performed at the OVGF/6-311+G//HF/6-311+G(d) level for anion matching superhalogen formula and utilizing very strong electron acceptors (C6F5 groups) as ligands revealed that resulting vertical binding energy of (7.15 eV) is smaller than analogous value predicted (9.92 eV). This finding seems surprising taking into account affinity C6F5 radical (4.5 eV) significantly exceeds fluorine atom (3.4 eV). As a consequence, it postulated simple useful concept ‘collective effects’ introduced in past to explain large electronic stability anions needs be further re-examined.
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sci-hub.se 参考文章(42)
V. G. Zakrzewski, J. V. Ortiz, Jeffrey A. Nichols, Dodi Heryadi, Danny L. Yeager, Joseph T. Golab, Comparison of perturbative and multiconfigurational electron propagator methods International Journal of Quantum Chemistry. ,vol. 60, pp. 29- 36 ,(1996) , 10.1002/(SICI)1097-461X(1996)60:1<29::AID-QUA3>3.0.CO;2-7
J. V. Ortiz, Electron propagator theory of BO2 and BO-2 electronic structure Journal of Chemical Physics. ,vol. 99, pp. 6727- 6731 ,(1993) , 10.1063/1.465815
Jack Simons, Energy‐Shift Theory of Low‐Lying Excited Electronic States of Molecules The Journal of Chemical Physics. ,vol. 57, pp. 3787- 3792 ,(1972) , 10.1063/1.1678845
J. R. Frazier, L. G. Christophorou, J. G. Carter, H. C. Schweinler, Low‐energy electron interactions with organic molecules: Negative ion states of fluorobenzenes Journal of Chemical Physics. ,vol. 69, pp. 3807- 3818 ,(1978) , 10.1063/1.437045
Kalpataru Pradhan, Gennady L. Gutsev, Purusottam Jena, Negative ions of transition metal-halogen clusters. Journal of Chemical Physics. ,vol. 133, pp. 144301- 144301 ,(2010) , 10.1063/1.3489117
Sylwia Smuczyńska, Piotr Skurski, Halogenoids as ligands in superhalogen anions. Inorganic Chemistry. ,vol. 48, pp. 10231- 10238 ,(2009) , 10.1021/IC901253R
Monika Sobczyk, Agnieszka Sawicka, Piotr Skurski, Theoretical Search for Anions Possessing Large Electron Binding Energies European Journal of Inorganic Chemistry. ,vol. 2003, pp. 3790- 3797 ,(2003) , 10.1002/EJIC.200300180
Jorly Joseph, Swayamprabha Behera, Purusottam Jena, Electron affinities of d1 transition metal chloride clusters and onset of super halogen behavior Chemical Physics Letters. ,vol. 498, pp. 56- 62 ,(2010) , 10.1016/J.CPLETT.2010.08.067
V. G. Zakrzewski, J. V. Ortiz, Semidirect algorithms for third-order electron propagator calculations International Journal of Quantum Chemistry. ,vol. 53, pp. 583- 590 ,(1995) , 10.1002/QUA.560530602
J. V. Ortiz, Electron binding energies of anionic alkali metal triatomics from partial fourth order electron propagator theory calculations Journal of Chemical Physics. ,vol. 89, pp. 6353- 6356 ,(1988) , 10.1063/1.455401