Theory of the Hydrogen Bond: Electronic Structure and Properties of the Water Dimer

作者：Peter A. Kollman, Leland C. Allen · 发表于：The Journal of Chemical Physics · 年份：1969 · DOI：10.1063/1.1672509 · 被引用次数：192 · 研究领域：Spectroscopy and Quantum Chemical Studies、Advanced Chemical Physics Studies、Crystallography and molecular interactions

High-accuracy molecular-orbital calculations using essentially Hartree–Fock quality atomic orbitals as a basis have been carried out on different geometries of the water dimer. Different basis sets have been considered. The molecular-orbital approach is shown to well represent the geometry and heat of formation (− 5.3 kcal/mole) of the water dimer as well as general infrared spectral properties of the hydrogen bond. The individual molecular-orbital energies are shown to increase for the electron acceptor and to decrease for the electron donor. This trend in energies is proposed as a quantitative organizing principle for not only H-bond formation but all donor–acceptor interactions.