Effective Hamiltonian for conjugated polyenes based on the ground state single-electron density matrix

被引：7

作者：

Chen, GH

Mukamel, S

机构：

[1] Department of Chemistry, University of Rochester, Rochester

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 258卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(96)00693-8

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：

A method for constructing effective Hamiltonians using the information contained in the ground state reduced single-electron density matrices for many-electron systems is proposed and applied to trans-polyacetylene oligomers C2nH2n+2 with n = 4-24. The resulting effective Hamiltonians for pi electrons, expanded in the basis set of natural atomic orbitals (NAOs) with nearest neighbor transfer integrals, reproduce accurately the Hartree-Fock ground state density matrices.

引用

页码：589 / 594

页数：6

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