I am currently trying to elucidate how my photochromic dye change it geometry at excited state with Gaussian TDDFT simulation.
1. For ground state "opt", I have got an optimized geometry (G1) and confirmed all positive wavenumbers in "freq."
2. At excited state, I tested many possible bond lengths/angles in "TD=(singlet,root=1) opt", and another optimized geometry (G2) was obtained.
Is it reasonable that I check G2 stability by "TD freq" (vibration check at excited state) instead of "freq" (vibration calculation at ground state)?
Second question, do I imply potential photochromic geometry change pathway by imaginary vibration mode (freq calculated at ground state) of G2 (excited state geometry)?
In principle, one has to perform vibrational frequency analysis at the optimized structures of ground state and excited states to guarantee that these structures correspond to the minima on ground and excited state potential energy surfaces respectively.
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