✦ LIBER ✦

A test of the Hirshfeld definition of atomic charges and moments

✍ Scribed by Ernest R. Davidson; Subhas Chakravorty

Publisher: Springer
Year: 1992
Tongue: English
Weight: 612 KB
Volume: 83
Category: Article
ISSN: 1432-2234
DOI: 10.1007/bf01113058

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Atomic charges, dipole moments, and Fuku

Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density

✍ F. De Proft; C. Van Alsenoy; A. Peeters; W. Langenaeker; P. Geerlings 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 123 KB

A new definition of atomic charges in mo

A new definition of atomic charges in molecules

✍ Karl Jug 📂 Article 📅 1973 🏛 Springer 🌐 English ⚖ 510 KB

On the definition of the atomic charge.

On the definition of the atomic charge. Relationship between 13C NMR chemical shifts, dipole moments, and charges in saturated hydrocarbons

✍ Guglielmo Monaco 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 175 KB 👁 1 views

Comparison of methods for deriving atomi

Comparison of methods for deriving atomic charges from the electrostatic potential and moments

✍ Sigfridsson, Emma; Ryde, Ulf 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 226 KB 👁 1 views

Four methods for deriving partial atomic charges from the Ž quantum chemical electrostatic potential CHELP, CHELPG, Merz-Kollman, and . RESP have been compared and critically evaluated. It is shown the charges strongly depend on how and where the potential points are selected. Two alternative method

On the definition of the atomic charge i

On the definition of the atomic charge in a molecule

✍ Rudolf Polák 📂 Article 📅 1978 🏛 Springer 🌐 English ⚖ 489 KB

An investigation of definitions of the c

An investigation of definitions of the charge on an atom in a molecule

✍ E. W. Stout; P. Politzer 📂 Article 📅 1968 🏛 Springer 🌐 English ⚖ 443 KB