Efficient method for calculating the resonance energy expression of benzenoid hydrocarbons based on the eunumeration of conjugated circuits
To reduce the calculating time for the summations over linearly independent and minimal conjugated circuits of benzenoid hydrocarbons (BHs), an approximate method is proposed that counts only the numbers of the first four classes of conjugated circuits R1, R2, R3, and R4, respectively. By representation of BHs as custom-made "ring-block chains" and use of the techniques of Database and visual computing, an application software is realized that is much faster and more powerful than the old one based on an enumeration technique.
Lin
CD
Department of Automation, Xiamen University, People's Republic of China. cdlin@xmu.edu.cn