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Applications of the molecular orbital graph theory: A topological method to calculate a N – K based on a N
Author(s) -
Zhao Honggang,
Li Jiping,
Hu Shixian,
Zhang Jicai
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560490203
Subject(s) - fragment molecular orbital , zero (linguistics) , graph , molecular graph , induced subgraph , molecule , combinatorics , order (exchange) , chemistry , physics , stability (learning theory) , molecular orbital , topology (electrical circuits) , computational chemistry , mathematics , quantum mechanics , computer science , linguistics , philosophy , finance , vertex (graph theory) , economics , machine learning
A formula of the coefficient a N – 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, a N – 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.