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galaxyqtm

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wcszbd2008(½ð±Ò+2): лл£¬µ«ÊÇûÓгöÏÖÎÒÒª¼ÆËãµÄ¶«Î÷°¡£¬Âé·³½²µÃ×Ðϸһµã£¬²»Ê¤¸Ð¼¤°¡ 2011-03-19 09:25:46
wcszbd2008(½ð±Ò+2): лл£¬µ«ÊÇûÓп´³öÓÐÎÒÐèÒªµÄ¶«Î÷£¬Â鷳˵×Ðϸһµã£¬²»Ê¤¸Ð¼¤ 2011-03-19 09:26:34
compute Electronic energy E(elec) for each molecule, compute vibrational energies E(vib) using hessian analysis,
∆U = ∆E(elec) + ∆E(vib)
∆H = ∆U + ∆PV ~∆U
2Â¥2011-03-19 00:24:21
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galaxyqtm

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wcszbd2008(½ð±Ò+2): Äã˵µÄºÍµçÀëÄÜÓÐÊ²Ã´Çø±ð°¡£¿ºÃÏñ²»ÊÇÇ׺ÍÐÔ£¬ÊǵçÁ¦Äܰ¡£¬Äܲ»ÄÜÂé·³¸æÖª°¡£¬²»Ê¤¸Ðл 2011-03-23 16:16:50
ÒýÓûØÌû:
Originally posted by galaxyqtm at 2011-03-19 00:24:21:
compute Electronic energy E(elec) for each molecule, compute vibrational energies E(vib) using hessian analysis,
∆U = ∆E(elec) + ∆E(vib)
∆H = ∆U + ∆PV ~∆U

affinity is the binding energy, binding energy is the energy of supermolecule minus the energy of separate molecules A + B --> AB
E(AB)- E(A) -E(B)
3Â¥2011-03-22 00:26:57
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