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46 views

Saddle point and transition state of a molecule

During a transition of a molecule from one state to another, it pass through a transition state. This transition state, mathematically speaking, is a saddle point. That means, the second derivative ...
3
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1answer
42 views

Why is the objective function used in Nudged Elastic Band method reasonable?

In Nudged Elastic Band (NEB) method, which is used to find reaction pathways when both initial and final states are know, an objective function is first constructed and then minimized to find reaction ...
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64 views

What happens to gas molecules after ionization?

I know that gas molecules conduct electricity after they get ionized but what will happen if we keep increasing the voltage even after ionization? Will it explode? If it will then how much energy ...
3
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1answer
248 views

Why do hydrogen atoms attract?

That is, why is the potential energy with the orbitals overlapping less than with the Hydrogen atoms 'independent'. Similarly, why is a noble gas configuration stabler than if an electron were to be ...