✦ LIBER ✦

The electrostatic potential generated by topological atoms. II. Inverse multipole moments

✍ Scribed by Rafat, M.; Popelier, P. L. A.

Book ID: 118740907
Publisher: American Institute of Physics
Year: 2005
Tongue: English
Weight: 708 KB
Volume: 123
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.2126591

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

The electrostatic potential generated by

The electrostatic potential generated by topological atoms: a continuous multipole method leading to larger convergence regions

✍ P.L.A. Popelier; M. Rafat 📂 Article 📅 2003 🏛 Elsevier Science 🌐 English ⚖ 280 KB

The electrostatic potential generated by an atom in a molecule can be conveniently expressed by traditional multipole expansions. The disadvantage of such expansions is that they introduce a divergence sphere within which the expansion diverges. Because of their finite size, atoms defined according

The natural atomic orbital point charge

The natural atomic orbital point charge model for PM3: Multipole moments and molecular electrostatic potentials

✍ Bernd Beck; Guntram Rauhut; Timothy Clark 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 742 KB

## Abstract The natural atomic orbital/point (NAO‐PC) model originally developed to calculate molecular electrostatic potentials (MEPs) and multiple moments based on the AM1 wave function has been extended to PM3. As for AM1, NAO‐PC/PM3 reproduces dipole moments calculated by the standard PM3 metho

Electrostatic potentials and polarizatio

Electrostatic potentials and polarization effects in proton-molecule interactions by means of multipoles from the quantum theory of atoms in molecules

✍ Luiz Alberto Terrabuio; Roberto L. A. Haiduke 📂 Article 📅 2012 🏛 John Wiley and Sons 🌐 English ⚖ 134 KB