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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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5 votes
1 answer

Valence correction by adding formal charge in RDKit

I am modeling molecules as graphs, with nodes as atom types and edges as bond types (single, double, triple). I do not model formal charges or hydrogens explicitly (only heavy atoms). When trying to ...
3 votes
1 answer

Are frozen-core approximations for the elements of first or second row accurate for potentially extremely short bond distances present in the molecule

Yes, it is about my molecule that you've heard of (but never seen) in my previous questions. The molecule, which contains only C, Al, B, Cl, Mg, N, O, S and Si, is macromolecular with quite crowded ...
2 votes
0 answers

Question on NBO 7.0.10, the latest version of the NBO program [closed]

After reading this 2019 open-access paper, which states that NBO 3.0 correctly represents the valence participation of the np orbital(s) of transition metals, an explicit example of which ...
14 votes
3 answers

Bond Order: When and how is it used today?

We all learned about single vs double vs triple bonds in high school chemistry and biology. We learned that unsaturated fats have double bonds whereas saturated fats have only single bonds, which ...
17 votes
5 answers

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
1 answer

How to understand the formation of covalent bond from the viewpoint of wavefunction interaction?

The formation of the covalent bond is usually understood from the electron sharing, like explained by the following figure: However, this simple physical picture seemingly hinders many things. In ...
21 votes
4 answers

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 ...
10 votes
1 answer

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

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