Intermediate Hamiltonian Fock-space coupled cluster method in the one-hole one-particle sector: Excitation energies of xenon and radon

被引:52
作者
Landau, A [1 ]
Eliav, E
Ishikawa, Y
Kaldor, U
机构
[1] Tel Aviv Univ, Sch Chem, IL-69978 Tel Aviv, Israel
[2] Univ Puerto Rico, Dept Chem, San Juan, PR 00931 USA
关键词
D O I
10.1063/1.1405005
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 intermediate Hamiltonian Fock-space coupled cluster method developed recently is applied to excitations in the one-hole one-particle sector, taking xenon and radon atoms as test cases. Virtual orbitals are modified to yield better approximations to orbitals occupied in excited states. The usual Fock-space coupled cluster scheme diverges for these systems, but the intermediate Hamiltonian approach converges for large P spaces and yields excitation energies in very good agreement with experiment. The average error in the calculated values for the lowest excitation energies (about 20 for each atom) is 0.6%. Predictions are made for the unobserved 8s Rydberg states of Rn. (C) 2001 American Institute of Physics.
引用
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页码:6862 / 6865
页数:4
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