标题: QTAIM中的bond path可以通过Multiwfn或其他程序计算它的长度吗？ [打印本页] 作者Author: Dave666 时间: 2026-1-6 18:57 标题: QTAIM中的bond path可以通过Multiwfn或其他程序计算它的长度吗？ 老师们好，有个问题想请教下，关于QTAIM分析得到的bond path。
根据Multiwfn手册中对它的描述如下
The maximal gradient path linking BCP and associated two local maxima of density is termed as “bond path”, which reveals atomic interaction path for all kinds of bonding. The collection of bond paths is known as molecular graph, which provides an unambiguous definition of molecular structure.
Bond path can be straight line or curve, obviously for the latter case the length of bond path is longer than the sum of the distances between BCP and associated two (3,-3) CPs.
当bond path是弯曲的时候，它的长度是长于对应的两个(3,-3) Cp的距离的，那么这个时候，能否通过计算程序算出它的长度呢？ 作者Author: sobereva 时间: 2026-1-7 04:19
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