Applications of the molecular orbital graph theory: A topological method to calculate aN–K based on aN
Honggang Zhao, Jiping Li, Shixian Hu, Jicai Zhang · International Journal of Quantum Chemistry · 1994
Abstract A formula of the coefficient aN–K of the eigenpolynomials connected with the zero‐order term's coefficient of the eigenpolynomials corresponding the k‐order‐induced subgraph's molecular fragments has been induced. From this formula, aN–K can be calculated and the contributions of the induced subgraph's molecular fragments to the stability and reactivity of the molecules are revealed. © 1994 John Wiley & Sons, Inc.