An alternative strategy for count and storage of Kekulé and longer range resonance valence bond structures.
In this paper, we suggest a simple representation for notation of Kekulé valence bond (KVB) structures and longer range resonance valence bond (RVB) structures, which is called "the adjacency bonding array". In this representation, only an N component one-dimensional array is needed for inscribing each KVB or longer range RVB structure for an N-carbon system. Based on the adjacency bonding arrays, we develop very efficient algorithms for the systematic search of KVB and RVB structures as well as evaluation of the basis set overlap and Hamiltonian matrices.
Cai
Fei
F
Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, Department of Chemistry, Nanjing University, Nanjing, 210093, China.
Shao
Heqing
H
Liu
Chungen
C
Jiang
Yuansheng
Y