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RGUceda

Member

Registered: 2023-05-06

Posts: 9

Orbitals in a Transition State

Good afternoon:
Thank you very much in advance. I have a question regarding the orbitals of a transition state. Since in a transition state we see how a bond is created or destroyed, I understand that orbitals can be very informative. However, I have seen works that talk about HOMO-1, HOMO, LUMO and LUMO+1. What is the physical significance of those empty orbitals or HOMO-1?

Thank you so much

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Orbitals in a Transition State

Frankly speaking, I am not very interested in study MOs over reaction path, the information directly provided by MOs is very limited. There are much better ways to study variation of bonding along reaction process, for example, bond order, localized molecular orbital, IRI, ELF, QTAIM, NAdO, and so on, all of them can be realized by Multiwfn. See Section 4.A.11 for an overview of methods for studying chemical bonds.