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Understanding Basis Sets in Quantum Chemistry by May June is a document available to read on EtoBox.
What is Understanding Basis Sets in Quantum Chemistry about?
The document discusses basis sets used in quantum chemistry, particularly focusing on Slater Type Orbitals (STO) and Gaussian Type Orbitals (GTO). It explains the mathematical functions that form the basis for molecular orbitals, their advantages and disadvantages, and how they are used in calculations. Additionally, it covers the construction of contracted Gaussian functions (CGTO) and their application in molecular calculations, including an example with the STO-3G basis set for the H2 molecule.
- Author
- May June
- Language
- EN