Applications of the molecular orbital graph theory: A topological method to calculate  a   N – K   based on  a   N | Zendy

Zhao Honggang | Zendy; Li Jiping | Zendy; Hu Shixian | Zendy; Zhang Jicai | Zendy

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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.

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