What Are the Applications of Quantum Mechanics in Chemistry?

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Quantum mechanics has significant applications in chemistry, particularly in determining molecular orbitals and predicting chemical reactions. The Schrödinger equation serves as the foundational tool for calculating electronic structures and properties of molecules, although practical applications often require approximations due to computational limitations. While it is theoretically possible to predict the behavior of mixtures using quantum mechanics, the complexity increases significantly, making it challenging in practice. Techniques like density functional theory (DFT) and Hartree-Fock are commonly used to tackle these problems, especially for many-body interactions. Overall, chemistry can be viewed as an application of quantum mechanics, with ongoing advancements in computational methods enhancing our understanding of molecular behavior.
  • #31
Big-Daddy said:
I've read the page you linked on the Born-Oppenheimer approximation. However, I'm still confused as to what you mean by "molecular structure and isomers have no meaning at a fully quantum mechanical level" - surely there must be something to distinguish isomers from each other at the most fundamental level, since they are indeed different species and we can isolate them separately from one another in the lab?

Isomers can isomerize. On a most fundamental level, the eigenstates of the full hamiltonian are superpositions of different isomers.
The question why we really observe isomers is far from trivial. Probably it is due to interactions with neighbouring molecules, so it is a colligative effect. You may want to google for Hund's paradox.
 
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  • #32
DrDu said:
Isomers can isomerize. On a most fundamental level, the eigenstates of the full hamiltonian are superpositions of different isomers.
The question why we really observe isomers is far from trivial. Probably it is due to interactions with neighbouring molecules, so it is a colligative effect. You may want to google for Hund's paradox.

Doesn't Hund's paradox just apply to chiral systems? I thought his question was more about non-degenerate isomers (boat versus chair and all that).
 
  • #33
Einstein Mcfly said:
Doesn't Hund's paradox just apply to chiral systems? I thought his question was more about non-degenerate isomers (boat versus chair and all that).

Yes, but as always, for degenerate states the consideration of superpositions is most relevant.
 

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