Böhm P, Popp F A
Z Naturforsch C Biosci. 1975 Mar-Apr;30(2):152-6.
The alpha- and p-states of 3.4-benzpyrene are calculated by use of common parameters and of a parameter set which predicts the quasi-degeneracy of these states. The quasi-degeneracy will be represented by the breadage of pairing theorem and is to be described as a correlation effect, caused by an asymmetric potential. An external field represents an external perturbation, introduced by interaction with the bioreceptor. The calculation shows a sensitive dependence of probability amplitudes for different configurations which participate in the quasi-degenerated resonance states. Thereby the dipole moment may quickly be changed so that excitons are produced. The resonance phenomenon may lead to the carcinogenic effect.
利用通用参数以及一组预测这些态准简并性的参数集，计算了3,4-苯并芘的α态和p态。准简并性将由配对定理的宽度来表示，并被描述为由不对称势引起的相关效应。外部场代表与生物受体相互作用引入的外部微扰。计算表明，参与准简并共振态的不同构型的概率幅具有敏感的依赖性。由此偶极矩可能迅速改变，从而产生激子。共振现象可能导致致癌效应。
