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In the context of simulating the dissociation dynamics of an H₂O molecule on a metal surface, what algorithm is employed for generating the initial state of a tri-atomic non-linear molecule, such as H₂O, in the first vibrational excited state (v=1)?

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"what algorithm is employed for generating the initial state of a tri-atomic non-linear molecule, such as H₂O, in the first vibrational excited state (v=1)?"

To get the v=1 state (wavefunction) of a trinuclear and non-linear molecule, you can start by building a potential energy surface for the molecule. This can be done using for doing calculations, for example ones include , , , etc., and proprietary ones include , ,,etc.

Once you have a potential energy surface, you now need to solve the vibrational Schroedinger equation for the molecule. For dinuclear molecules, LEVEL (which is open-source and available on its own, and also available within ) is the most popular, but for trianuclear molecules you can use the TROVE software.

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  • $\begingroup$ Thanks for the answer. I don't exactly need the wavefunction for v=1 state rather I want the geometry (atomic positions) of the H2O molecule in v=1 state. How are initial configurations (for AIMD simulations) generated for excited energetic states? I have some idea about how it's done for diatoms (Morse' anharmonic potential can be used to find the bond distance). But what to do for non-linear triatomic molecule? $\endgroup$ Commented Feb 2 at 11:05
  • $\begingroup$ You asked for the "state", and in this context the most likely (or only) meaning is "wavefunction". If you want to know how to get a "geometry", I recommend to post a new question. $\endgroup$ Commented Feb 2 at 12:41

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