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[求助]
相同原子數(shù)，不同的構(gòu)想，如何比較穩(wěn)定性 已有1人參與
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如題：相同原子數(shù)，不同的構(gòu)想，我優(yōu)化這三種結(jié)構(gòu)后，得到總的能量如下： -5708.1340741Ha，-5708.0693263Ha，-5708.0154604Ha 是不是能量越負(fù)越穩(wěn)定呢？ 還有不知道這樣做正確嗎，上面的能量還需要進(jìn)行能量?jī)?yōu)化嗎，再比較其能量的大��？ 我總是不知道啥時(shí)候只幾何優(yōu)化，啥時(shí)候能量?jī)?yōu)化，啥時(shí)候先幾何優(yōu)化再能量?jī)?yōu)化 |
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鐵桿木蟲 (著名寫手)
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2樓2016-09-18 15:05:30
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3樓2016-09-18 15:16:29
4樓2016-09-18 16:16:25
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我只是想知道構(gòu)建的結(jié)構(gòu)是否穩(wěn)定，比如相同的原子數(shù)目，就是排布的不同而已。我已經(jīng)看了你的帖子。其實(shí)HOMO_LUMO gap 是可以說明穩(wěn)定性的。 The kinetic stability of a molecule has a crucial influence on its synthetic accessibility and isolability. By kinetic stability we mean stability with respect to the activated complex of any further chemical reaction. 1 In order for a molecule to be isolable, it must be not only thermodynamically but also kinetically stable. Thermodynamic stability can easily be estimated ex- perimentally and/or computationally. However, it is very difficult to estimate the degree of kinetic stability because it is related to innumerable chemical reactions. The highest occupied molecular orbital (HOMO) lowest unoccupied molecular orbital (LUMO) energy separation has been used as a simple indicator of kinetic stability. 1 11 A large HOMO LUMO gap implies high kinetic stability and low chemical reactivity, because it is energetically unfavorable to add electrons to a high-lying LUMO, to extract electrons from a low-lying HOMO, and so to form the activated complex of any potential reaction. 1 Pearson pointed out that the HOMO LUMO gap represents the chemical hardness of a molecule. 3,6,7,10 Zhou and Parr discussed the chemical reactivity of cyclic conjugated systems using the HOMO LUMO gaps of the reactant and the transition state. 8 |
5樓2016-09-18 16:54:14
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