laplacian bond order计算拉普拉斯算子是一种二阶微分算子,通常用于图像处理和计算机视觉中,以检测边缘和纹理等特征。在计算化学中,拉普拉斯算子也可以用于计算分子中的键序。 在计算化学中,键序是指分子中每个键的强度或稳定性。它可以通过计算分子轨道的能量差来获得,也可以通过计算分子中每个键的电子密度来确定。
chemicalbond.Inthiswork,weproposeanoveldefinitionofbondorder,calledthe Laplacianbondorder(LBO),whichisdefinedasascaledintegralofnegativepartsof theLaplacianofelectrondensityinfuzzyoverlapspace.Manyremarkablefeaturesof LBOareexemplifiedbynumerousstructurallydiversemolecules.Itisshownthat ...
1 本身1-17就是比1-34要强，而且后者极性比前者大，所以LBO差异明显。2 由于当前体系结构比较复杂，...
Bondorder is an important concept for understanding the natureof a chemical bond. In this work, we propose a novel definition ofbond order, called the Laplacian bond order (LBO), which is definedas a scaled integral of negative parts of the Laplacian of electrondensity in fuzzy overlap space...