ps3_solution - 10.675 Assignment #3 due 10/14/04 (1) Pose a...

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10.675 Assignment #3 due 10/14/04 (1) Pose a simple problem to address using G03, and solve it. Solution: Since this is any case chosen by yourself, there will be no solution for this one. (2) Using the same methods that you used in Assignment 2, for the isomerization reaction below, use transition-state theory in G03 to compute the barrier height for reaction. Confirm that you have only one complex mode (negative frequency) and visualize it to get the pathway for isomerization. cis-CHD=CHD Æ trans-CHD=CHD Solution: This problem looks easy, but it is actually pretty complicated. The reason is that the transition state for this isomerization reaction is a singlet diradical. You have to treat it specially, otherwise, you will not be able to get the right transition state. Please refer to the following procedures about how to get the correct transition state (The input files will also be posted on website). Step 1: Treat the system as a normal one, obtain its wavefunction
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ps3_solution - 10.675 Assignment #3 due 10/14/04 (1) Pose a...

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