Journal of Chemical Theory and Computation· 2013Q1
Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts
- 1,184citations
- Q1SCImago
- 2013year
Short summary
A simple algebraic construction defines polarized atomic orbitals that exactly represent quantum chemistry wave functions, directly connecting theory to chemical concepts like bonding and electronegativity.
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SpectroscopyChemistry