债券定单
化学
化学键
电子定域函数
单一债券
六重键
粘结长度
债券
自然键轨道
计算化学
分子
电子
密度泛函理论
量子力学
物理
经济
财务
群(周期表)
作者
Laijin Tian,Feiwu Chen
摘要
Bond order is an important concept for understanding the nature of a chemical bond. In this work, we propose a novel definition of bond order, called the Laplacian bond order (LBO), which is defined as a scaled integral of negative parts of the Laplacian of electron density in fuzzy overlap space. Many remarkable features of LBO are exemplified by numerous structurally diverse molecules. It is shown that LBO has a direct correlation with the bond polarity, the bond dissociation energy, and the bond vibrational frequency. The dissociation behavior of LBO of the N–N bond in N2 has been studied. Effects of the basis sets, theoretic methods, and geometrical conformations on LBO have also been investigated. Through comparisons, we discussed in details similarities and discrepancies among LBO, Mayer bond order, natural localized molecular orbital bond order, fuzzy overlap population, and electron density at bond critical points.
科研通智能强力驱动
Strongly Powered by AbleSci AI