期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 108, 期 3, 页码 134-142出版社
SPRINGER
DOI: 10.1007/s00214-002-0363-9
关键词
electrostatic potentials; energies; covalent and anionic radii; electronegativities; noncovalent interactions
A variety of atomic and molecular properties can be expressed in terms of the electrostatic potential. These include energies, covalent and anionic radii, electronegativities (chemical potentials) and a variety of properties that depend upon noncovalent interactons. We present a survey of such relationships, which may be exact or approximate; they may involve the potential in three-dimensional space, along the axes between bonded atoms, at nuclei or on molecular surfaces. Thus, the electrostatic potential, which is rigorously related to the electronic density by Poisson's equation, can be regarded as, effectively, another fundamental determinant of atomic and molecular properties.
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