Heisenberg Hamiltonian for poly-ynes. Extraction and tests

被引：2

作者：

Ghailane, R

Malrieu, JP ^{[1
]}

Maynau, D

机构：

[1] Univ Mohamed V, Fac Sci, Chim Theor Lab, Rabat, Morocco

[2] Univ Toulouse 3, Phys Quant Lab, IRSAMC, F-31062 Toulouse, France

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2001年 / 105卷 / 13期

关键词：

D O I：

10.1021/jp003647e

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：

Heisenberg Hamiltonians, with distance-dependent spin couplings and sigma -bond potential, have proved to be very efficient for the treatment of conjugated hydrocarbons. A similar approach is applied to C=C triple bonds. The effective spin couplings are extracted from accurate CI calculations on acetylene. Tests show that the treatment of poly-ynes gives reliable results. The asymptotic trends of the lowest excited states geometry and energy are discussed.

引用

页码：3365 / 3370

页数：6

共 22 条

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