Questions tagged [valence-bond-theory]

A class of theory to explain chemical bonding. This focuses on how the atomic orbitals of the dissociated atoms combine to give individual chemical bonds when a molecule is formed.

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19
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4answers
423 views

What are the types of bond orders?

I am studying the interaction of a metal with a nanostructure. As we can not trust graphical software about the bond formation, I decided to analyze them using the software Multiwfn. It happens that ...
17
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5answers
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Bond length from infrared spectra?

It's been taught by my lecturer that infrared (IR) spectra are widely used for chemical bonding determination. My question is: is it possible to calculate bond lengths according to the IR spectra? If ...
10
votes
1answer
58 views

Are there any programs that can do non-orthogonal CI?

Could you list any programs that can do non-orthogonal CI please?