THE MULTICONFIGURATIONAL PARTICLE PARTICLE PROPAGATOR METHOD FOR DIRECTLY DETERMINING VERTICAL DOUBLE IONIZATION-POTENTIALS AND DOUBLE ELECTRON-AFFINITIES

被引：16

作者：

GRAHAM, RL ^{[1
]}

YEAGER, DL ^{[1
]}

机构：

[1] TEXAS A&M UNIV SYST, DEPT CHEM, COLLEGE STN, TX 77843 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1991年 / 94卷 / 04期

关键词：

D O I：

10.1063/1.459810

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：

We present and develop the multiconfigurational particle-particle propagator (MCP2P) method for directly determining vertical double ionization potentials (DIPs) and double electron affinities. The MCP2P method gives highly accurate DIPs. In the first calculations with this method (obtained using a moderate-sized MCP2P complete active space) the average absolute deviation from DELTA-full configuration interaction within the same basis set for the DIPs to the lowest (in energy) five S1,3 Be2+ states is 0.04 eV.

引用

页码：2884 / 2893

页数：10

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