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- W2388500286 abstract "The dissociation of CX, CXM, and CX+ (X=F, Cl) and the nature of the corresponding at- oms or ions are investigated using ab mition molecular orbital methods.The results show that the order of first ionization potential of C, Cl, and C atoms is FClC, and the first adiabatic electron affinity, ClFC. The calculated properties are in good agreement with available reference data. the Calculated adiabatic electron affinities using ab initio, LDA, or LDA/NL methods proved that anion is more stable than corresponding neutral molecular. The calculated dissociation energies of various dissociation channels from ab initio method are more high than reference data by leV - 1.5eV. The first ionization potential and adiabatic electron affinity can be used to estimated the CX, CX-, and CX+ which are more easy to dissociated." @default.
- W2388500286 created "2016-06-24" @default.
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- W2388500286 date "2001-01-01" @default.
- W2388500286 modified "2023-09-24" @default.
- W2388500286 title "A quantum chemistry calculation of the dissociation of CX, CX~-, and CX~+ (X=F, Cl)" @default.
- W2388500286 hasPublicationYear "2001" @default.
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