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《Journal of Anhui Normal University(Natural Science)》 2007-01
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Theoretical Investigation on the Structures and Stability of the R~+-SiF_3(R=Li,Na,K) Complexes

ZHU Hui-xia (College of Physics and Electronic Information,Anhui Normal University,Wuhu 241000,China)  
The optimized geometrical parameters were obtained at the level B3LYP in conjunction with the 6-311+G(2d,2p) basis set.NBO atomic charges were derived by using the natural population analysis(NPA) scheme.The zero-point energies(ZPE),total energies(E),relative energies(△E),and affinities of ligands(△H)of the optimized structure were calculated by at the same level and basis set.The optimized structures and NBO analysis indicated that the complexes of R+(R=Li,Na,k) and SiF3 behaviours as ion-dipole molecules.The calculated affinity energies of the most stable complexes are 90.46KJ/mol,57.52KJ/mol,and 37.83KJ/mol respectively.These values suggest that the R+-SiF3(R=Li,Na,K) complexes could be observed as stable species in gas phase,which supports Fujii's proposal that Li+ ion attachment mass spectrometry can serve as a conceivable technique to detect and quantify the emissions of the SiF3.
【CateGory Index】: O561
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【References】
Chinese Journal Full-text Database 1 Hits
1 WANG Fei1,ZHANG Pei1,ZHANG Fan2,ZHANG Xian-yi1,CUI Zhi-feng1(1.College of Physics and Electronic Information,Anhui Normal University,Wuhu 241000,China;2.Hefei Artillery Academy,PLA of China,Hefei 230031,China);Structure and Stability of Ni~+Ne_n(n=1-7) and Ni~+Ar_n(n=1-6) Clusters[J];Journal of Anhui Normal University(Natural Science);2008-06
【Co-references】
Chinese Journal Full-text Database 1 Hits
1 ZHANG Xian-yi~1,WU Jun~1,ZHANG Fan~2,CUI Zhi-feng~1 (1.College of Physics and Electronic Information,Anhui Normal University,Wuhu 241000,China;2.Hefei Artillery Academy,PLA of China,Hefei 230031,China);Density Function Theory Study on the Mechanisms of Reaction of ClONO_2 with Br[J];Journal of Anhui Normal University(Natural Science);2006-01
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