各位前辈,我不是学化学的,现在因为课题的需要在看轨道方面的内容,书中说到原子轨道的线性组合可以形成分子轨道,我不明白的是如何根据这些轨道得到是否成键的知识呢?另外,如果模拟一个分子动力学过程,如果根据求得的波函数模拟这一个过程呢?谢谢大家,可能问的有点业余,请大家不吝赐教~ 返回小木虫查看更多
molecular dynamics is to solve Newton's equation. wavefunction is a concept of Schrodinger's equation. For me, I don't see any relation between those two.
哦哦,懂一点啦,我看书中说分子轨道的组成要满足对称性,对称性要求是原子符号相同,比如同正,或同负,这里面原子符号指的是什么啊?为什么会有正负呀~
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molecular dynamics is to solve Newton's equation.
wavefunction is a concept of Schrodinger's equation.
For me, I don't see any relation between those two.