All Questions
Tagged with intermolecular-forces energy
9 questions
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Resource estimate for ab initio calculation [closed]
I have recently come across this very intriguing paper “The Fundamental Vibration of Molecular Hydrogen”.
I have asked the authors the following naïve questions directly via email?
What was the ...
- 245
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How is relative interaction energy defined and quantified?
I understand the interaction energy is the energy associated or caused by the interaction between the objects. So, for atoms it has to be the sum of van der Waals interaction and Coulomb interaction.
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840
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Why does the PE becomes negative in potential energy versus intermolecular distance graph? [closed]
In the potential energy versus inter molecular distance graph, we know that atoms/molecules/particles want to be at optimum distance from each other ie $r_0$ and to the left of this position in the ...
4
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1k
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Strength of the hydrophobic interaction
How strong is the "hydrophobic force"?
Hydrophobic interactions are weak interactions but can have greater strength than hydrogen bonds. I find the strength of the hydrogen bond in ...
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2
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Calculate activation energy of intermolecular displacement on a nano particle
I'm simulating a nano particle and wish to calculate the activation energy of the reaction where an atom is displaced from one point on the lattice to a neighboring void( might be at higher energy ...
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Recommendations for electrostatic potential surfaces
Are there standards for density cutoffs, colours and colour mappings for electrostatic potential surfaces?
I observe that people use many different values.
For instance, this article (in Fig. 1a) ...
- 2,883
6
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533
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Formulas for non-bonded interaction energies
If one were to calculate the non-bonded interaction energy between two atoms, this would equate to the sum of the vdW + electrostatic potential energies:
$$
E_{\text{non-bond}} = E_{\text{vdW}} + E_{\...
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8
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Significance of single point energy when calculating interaction energies
I am currently investigating about the interaction behavior of a few atoms in certain conditions.
Is it possible to use the concept of single point energy to represent the atomic interaction energies ...
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When considering Van der Waals forces, why do dipoles form?
Imagine two atoms, and only consider the Van der Waals force. The electron cloud will jitter due to its quantum mechanical nature- some of these jitters forming dipoles, some not. However, on average ...
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