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标题: Duschinsky Rotation and decomposition recorganization energy [打印本页]

作者
Author: usmanqureshi 时间: 2021-10-28 09:38
标题: Duschinsky Rotation and decomposition recorganization energy
Dear Dr. Tian Lu !

According to your answer on my querry, I did not the graph which you have mentioned in your article http://sobereva.com/330. Also my question is why you select the only last values as its first "1am=" values are nearly and almost zero?
What was your criteria for this data selection?
Why the unit on both x-axis and y-axis you mentioned are cm-1 ?

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作者
Author: sobereva 时间: 2021-10-28 13:38
There is no criterion. Simply use the following two columns as X-axis and Y-axis to plot bar map. If the "Lam=" of a frequency is very close to zero, then it will not be visible in the map.

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作者
Author: usmanqureshi 时间: 2021-10-28 14:13
Then if I want to calculate the ISC or RISC rates between the S1 and T1 states then for Duschinsky calculations, I will use the S1 and T1 frequency files or same as S0 ->S1?
Actually my question is that duschinsky matrix are only calculated between S0 and S1 state to find the decomposition reorganization energy and huang rays factor or it depends upon the state of interest which we required for ISC and RISC rate calculations?

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