对于单点能采用零点能校正。
经过零点能校正后能位面被作了出来。
The potential energy surface with zero-point energy correction is drawn.
通过振动分析对平衡态和过渡态进行了验证,并得到了零点能。
The equilibrium states and the transition state have been verified according to the number of imaginary frequency through vibrational analysis.
It's much more relevant to set our zero point energy as the separation of a bond in terms of talking about the reactions that we'll usually be dealing with here.
更好的是把零点能定在,键断裂的时刻,在讨论化学反应的时候,而我们以后将经常遇到化学反应。
So, for starters we'll keep that as our zero energy, we're going to change it soon to make something that makes more sense in terms of bonding, but we'll keep that as zero for now.
因此,首先我们将会保持零点能的这个定义,但很快我们就会对它进行修改,使它在讨论成键时更合理,但是目前我们还是暂时采用这种定义。
I want to point out that the zero energy is defined as when you have a naked proton -- where the electron has popped out -- that's what we've defined as zero energy up to this point when we're talking about single atoms.
我想指出,这里零点能的定义,是当我们只有一个裸露的质子,而没有电子时-,到目前为止对零点能一直采用这样的定义,当我们在讨论单个原子时。
应用推荐