APPLICATIONS OF PHOTOELECTRON SPECTROSCOPY .37. PI-ORBITAL ENERGIES OF ACENES
APPLICATIONS OF PHOTOELECTRON SPECTROSCOPY .37. PI-ORBITAL ENERGIES OF ACENES
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DOI：
10.1002/hlca.19720550507
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发表时间：
1972-01-01
影响因子：
1.8
通讯作者：
BROGLI, F
中科院分区：
文献类型：
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作者：
CLARK, PA;HEILBRON.E;BROGLI, F
从苯A(1)、萘A(2)、蒽A(3)、萘A(4)和并五苯A(5)的光电子能谱所得到的垂直电离势，得到了“观察到的”π轨道能ϵv，j=−i v，j，与用三种不同近似计算的π轨道能进行了比较：(A)标准Hück HMO模型；(B)一阶微扰处理，基于(A)，考虑了电离过程中键长的变化；(C)由Pople和Pariser&Parr提出的超临界π-电子模型。与以往的经验一致，发现模型(B)给出了实验数据最令人满意的参数化。
The ‘observed’π-orbital energies ϵ v, j=− I v, j derived from the vertical ionization potentials obtained by a photoelectron spectroscopic investigation of the acenes benzene A (1), naphthalene A (2), anthracene A (3), naphthacene A (4) and pentacene A (5) have been compared with π-orbital energies calculated by three different approximations:(a) the standard Hückel HMO model;(b) a first-order perturbation treatment, based on (a), that takes into account bond length changes which follow the ionization process;(c) a SCF π-electron model of the type proposed by Pople and by Pariser & Parr. In agreement with previous experience it is found that model (b) yields the most satisfactory parametrization of the experimental data.