Dear fellow researchers,
I'm looking for a practical walkthrough to predict the crystal lattice energy (or sublimation energy) of a molecular salt.
Let's say, for example, that I want to predict the energy required to transfer the ion pair [ammonium+][benzoate-] from the solid phase to the gas phase. Here I neglect any dissociation, I just want to get the sublimation energy of the salt, as if it was a single molecule. How do I concretely proceed?
Do you have some advice regarding the best relevant, possibly open source software to carry out this task?
The tutorials I find on the website seem focused on metallic materials, but I'm interested in organic salts.
Thanks in advance and best regards.
visit the following link below its helpful for your
Article Predicting Lattice Energy of Organic Crystals by Density Fun...
Adnan Majeed
Thanks for your response.
I know of this article. However, this is a theoretical article, stating the principles behind the calculation. I'm researching more of a "hands-on" tutorial on a typical calculation of lattice energy of an organic salt, for example with an open-source QC software package such as Orca, or a proprietary one such as Gaussian. Do you know if such a tutorial exists?
Best regards.
welcome Théophile Gaudin
visit this
https://www.orcaware.com/
https://github.com/plotly/orca
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