Ab initio treatment of electron correlations in polymers:: Lithium hydride chain and beryllium hydride polymer

被引:40
作者
Abdurahman, A
Shukla, A
Dolg, M
机构
[1] Max Planck Inst Phys Komplexer Syst, D-01187 Dresden, Germany
[2] Univ Arizona, Dept Phys, Tucson, AZ 85721 USA
[3] Univ Arizona, Ctr Opt Sci, Tucson, AZ 85721 USA
[4] Univ Bonn, Inst Phys & Theoret Chem, D-53115 Bonn, Germany
关键词
D O I
10.1063/1.481036
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
Correlated ab initio electronic structure calculations are reported for the polymers lithium hydride chain [LiH](infinity) and beryllium hydride [Be2H4](infinity). First, employing a Wannier-function-based approach, the systems are studied at the Hartree-Fock level, by considering chains, simulating the infinite polymers. Subsequently, for the model system [LiH](infinity), the correlation effects are computed by considering virtual excitations from the occupied Hartree-Fock Wannier functions of the infinite chain into the complementary space of localized unoccupied orbitals, employing a full-configuration-interaction scheme. For [Be2H4](infinity), however, the electron correlation contributions to its ground state energy are calculated by considering finite clusters of increasing size modeling the system. Methods such as Moller-Plesset second-order perturbation theory and coupled-cluster singles, doubles and triples level of theory were employed. Equilibrium geometry, cohesive energy and polymerization energy are presented for both polymers, and the rapid convergence of electron correlation effects, when based upon a localized orbital scheme, is demonstrated. (C) 2000 American Institute of Physics. [S0021-9606(00)31110-2].
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页码:4801 / 4805
页数:5
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