Visual Computing of Hexagonal System

C. Lin

cdlin@xmu.edu.cn
Dept. of Automation
Xiamen University
Xiamen
People's Republic of China , 361005

Abstract

In the research on the Polycyclic Aromatic Hydrocarbons(PAHs), the resonance energies of conjugated Benzenoid Hydrocarbons(BHs) can be expressed as the sum of contributions arising from Linearly independent and Minimal Conjugated Circuits(LMCCs). In this paper, automatic calculations of LMCCs for BHs on computer are proposed. An algorithm is designed to calculate the complete summation expression of LMCCs for any BH. For the huge BH systems, an approximate scheme, which calculates only the first 4 terms of the summation expression of LMCCs, is proposed in order to decrease sufficiently the computing-time.

? 1999. ATCM, Inc