Structures and electron detachment energies of AlP2- and Al2P2-

被引:38
作者
Archibong, EF
Gregorius, RM
Alexander, SA
机构
[1] Univ Texas Pan Amer, Dept Chem, Edinburg, TX 78539 USA
[2] Univ Texas Pan Amer, Dept Phys, Edinburg, TX 78539 USA
关键词
D O I
10.1016/S0009-2614(00)00355-9
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
Equilibrium geometries, harmonic vibrational frequencies and electron detachment energies are reported for AlP2- and Al2P2-. The adiabatic electron affinity of AlP2 is calculated to be 1.92 eV at the CCSD(T) level. The (2)A(1) and B-2(1) lowest excited states of AlP2 are located at 0.41 eV and 2.53 eV, respectively, above the B-2(2) ground state. The Al2P2- anion has a distorted tetrahedron geometry (B-2(1)-C-2v) and the adiabatic electron affinity of Al2P2 ((1)A(g)-D-2h) is computed to be 1.83 eV at the CCSD(T) level. Electron detachment processes from the B-2(1)-C-2v ground state of Al2P2- to neutral states of Al2P2 are presented and discussed. (C) 2000 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:253 / 261
页数:9
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