THE 1ST IONIZATION-POTENTIALS OF SOME MH(K+1)(-) AND M2H(2K+1)(-) ANIONS CALCULATED BY A GREEN-FUNCTION METHOD

被引:38
作者
BOLDYREV, AI [1 ]
VONNIESSEN, W [1 ]
机构
[1] TECH UNIV BRAUNSCHWEIG,INST PHYS & THEORET CHEM,W-3300 BRAUNSCHWEIG,GERMANY
关键词
D O I
10.1016/0301-0104(91)87007-I
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The first ionization potentials (FIP) of the complex hydride anions: LiH2-, NaH2-, KH2-, CuH2-, BeH3-, MgH3-, CaH3-, ZnH3-, BH4-, AlH4-, SiH5-, TiH5-, PH6-, VH6-, B2H7-, and Al2H7-, as well as F2H-, Cl2H-, and Br2H- anions are calculated by a Green's function method. All these species possess a very high FIP, which in many cases is higher than the FIPs of the halogen atomic anions. The high values of the FIPs of MH(k+1)- and M2H2k+1- arise because the HOMOs are bonding with respect to the central atom and the ligands and because the distribution of the extra electron over several hydrogen atoms becomes possible. The FIPs increase in the MH(k+1)--M2H2k+1- series.
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页码:71 / 78
页数:8
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