Books on Molecular Orbital Theory

In summary, the conversation discussed the need for good books on Molecular Orbital Theory, with a focus on finding a text that covers the basics and is suitable for a graduate level. The individual has found that their current resources, including Quantum mechanics books and course books, are not helpful. They have been recommended to search on Google Books for relevant texts, and one specific recommendation is Inorganic chemistry by Catherine E Housecroft. The individual also mentions the possibility of Ballhausen and Gray's Molecular Orbital Theory or Szabo and Ostlund's Modern Quantum Chemistry, with a preference for the latter. They also mention Werner Kutzelnigg's Einführung in die Theoretische Chemie and Roy McWeeny's Methods of Molecular Quantum Mechanics as
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Wrichik Basu
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I need good books on Molecular Orbital Theory. The book(s) should have the basics, and the level should not be less than graduation.

I have Quantum mechanics books, but they don't throw any light on this. My course books are rubbish, only mentioning the name of the theory and some illogical thoughts, which I know very well are wrong.
 
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  • #2
Google Books; ' Molecular Orbital Theory ' will give you many links to relevant books.
 
  • #3
Wrichik Basu said:
I need good books on Molecular Orbital Theory. The book(s) should have the basics, and the level should not be less than graduation.

I have Quantum mechanics books, but they don't throw any light on this. My course books are rubbish, only mentioning the name of the theory and some illogical thoughts, which I know very well are wrong.

You need Inorganic chemistry by Catherine E Housecroft.
 
  • #4
Baluncore said:
Google Books; ' Molecular Orbital Theory ' will give you many links to relevant books.
True, but they'll not be recommended by experts, which I'll get here.
 
  • #5
How about: Ballhausen, C., Gray, H. - Molecular Orbital Theory (Benjamin, 1965)? I think it is quite readable, the first 135 pages contain the theory from simple, basic topics up until advanced things. I wonder what our distinguished member @DrDu would suggest.
 
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  • #6
Distinguished member remembers mainly Szabo, Ostlund, Modern Quantum Chemistry, Dover Publications. Like any book on orthodox MO theory a bit boring but rigorous, and at least still unpestered from DFT.
I also remember Werner Kutzelnigg, Einführung in die Theoretische Chemie (not sure whether there is an english edition).
More fun is Roy McWeeny, Methods of Molecular Quantum Mechanics.
 
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1. What is molecular orbital theory?

Molecular orbital theory is a model used in chemistry to explain the electronic structure and properties of molecules. It describes the distribution of electrons in a molecule by combining the atomic orbitals of the individual atoms that make up the molecule.

2. How is molecular orbital theory different from valence bond theory?

Valence bond theory describes bonding in molecules as the overlap of atomic orbitals to form covalent bonds, while molecular orbital theory considers the entire molecule as a whole and describes bonding as the interaction between molecular orbitals.

3. What is the significance of molecular orbital theory?

Molecular orbital theory allows us to predict and understand the properties of molecules, such as their stability, reactivity, and electronic spectra. It also helps us to explain and predict the shapes and geometries of molecules.

4. What are the key concepts in molecular orbital theory?

The key concepts in molecular orbital theory include the combination of atomic orbitals to form molecular orbitals, the concept of bonding and antibonding orbitals, and the filling of molecular orbitals according to the Aufbau principle and Hund's rule.

5. Are there any limitations to molecular orbital theory?

Like any scientific model, molecular orbital theory has its limitations. It does not consider the effects of electron correlation and does not accurately predict the properties of molecules with highly delocalized electrons. Additionally, it can be computationally intensive and therefore limited in its application to large molecules.

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