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119243775

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10楼: Originally posted by gongxd325 at 2012-06-13 08:17:32
结构用gv或其他软件画都可以,但注意自旋多重度可能需要手工修改...

我看文献时看到有两个这样的公式:
1.BDE=H(R')+H(H')-H(R-H)
2.H(X)=E0+ZPE+△Htrans+△Hrot+△Hvib+RT
where E0 is the calculated total electronic energy, ZPE stands for
zero-point energy, DHtrans, DHrot, and DHvib are the translational,
rotational and vibrational contributions to the enthalpy. Finally,
RT represents the PV-work term, which is added to convert the
internal energy, U, to the enthalpy (H = U + pV).
这个是它的原理么,实际计算时,计算结果Sum of electronic and thermal Enthalpies已经是它们的和了是吧?
11楼2012-06-13 10:10:44
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gongxd325

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119243775: 金币+5, ★★★很有帮助 2012-06-13 11:25:17
引用回帖:
11楼: Originally posted by 119243775 at 2012-06-13 10:10:44
我看文献时看到有两个这样的公式:
1.BDE=H(R')+H(H')-H(R-H)
2.H(X)=E0+ZPE+△Htrans+△Hrot+△Hvib+RT
where E0 is the calculated total electronic energy, ZPE stands for
zero-point energy, DHtrans, ...

是的,Sum of electronic and thermal Enthalpies中,electronic部分是E0+ZPE,thermal Enthalpies部分是△Htrans+△Hrot+△Hvib+RT
一个人做点好事并不难难的是一辈子做好事!!!
12楼2012-06-13 11:09:35
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119243775

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12楼: Originally posted by gongxd325 at 2012-06-13 11:09:35
是的,Sum of electronic and thermal Enthalpies中,electronic部分是E0+ZPE,thermal Enthalpies部分是△Htrans+△Hrot+△Hvib+RT...

谢啦
13楼2012-06-13 11:23:35
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