Molecular Orbitals

Name: Molecular Orbitals
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Pierpaolo (Pier) Morgante · Jochen Autschbach

Apr 2023 · ACS In Focus Kitabu cha 5 · American Chemical Society

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Electron orbitals of molecules, or molecular orbitals (MOs), are ubiquitous in chemistry. It is difficult to imagine modern research in chemistry, materials chemistry, chemical engineering, and related fields—in the broader sense—without the insight that is offered by the description of electronic structure in terms of atomic and molecular orbitals. Despite its importance, orbital theory, and MO theory, in particular, is not always taught rigorously in the chemistry curriculum. This primer is meant to introduce the aspiring chemist to the ideas underlying MO theory, to make it clear what MOs are and what they are not, and to showcase selected qualitative and quantitative applications of MO theory with a strong emphasis on the visualization of orbitals.

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Pierpaolo (Pier) Morgante is a postdoctoral researcher in Prof. Jochen Autschbach’s group at the University at Buffalo (UB), State University of New York (SUNY), USA. He received his doctorate in theoretical chemistry from the Florida Institute of Technology (Florida Tech), USA, working under the supervision of Dr. Roberto Peverati. Pier’s research interests focus on the development of density functional theory, and its applications to ground and excited states, spectroscopy, and reaction mechanisms. With Prof. Autschbach, he has worked on the response properties of helicenes and on transition-metal chemistry. This primer is his first book. For further information, please visit Pier’s website: https://piermorgante.github.io/

Jochen Autschbach is a professor in the chemistry department at the University at Buffalo (UB), State University of New York (SUNY), USA. He received his doctorate in theoretical chemistry from the University of Siegen, Germany, in 1999. Jochen currently holds the Larkin Chair in Chemistry at UB, and he is a SUNY Distinguished Professor. His research is in theoretical and computational chemistry, focusing on the response properties of molecules and extended systems, dynamic phenomena, relativistic quantum chemistry, and chemical bonding, with applications in spectroscopy, magnetic resonance, molecular magnetism, molecular materials, optical activity, and nonlinear optical and magnetic properties. Jochen has authored or coauthored several hundred scientific publications. He wrote the textbook Quantum Theory for Chemical Applications (Oxford University Press, 2020). For further information, please see Jochen’s website: https://ja01.chem.buffalo.edu/

Pierpaolo (Pier) Morgante is a postdoctoral researcher in Prof. Jochen Autschbach’s group at the University at Buffalo (UB), State University of New York (SUNY), USA. He received his doctorate in theoretical chemistry from the Florida Institute of Technology (Florida Tech), USA, working under the...

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