𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A method for calculating effective charges in the water molecule

✍ Scribed by D. N. Putintsev; N. M. Putintsev


Book ID
110184416
Publisher
International Academic Publishing Co (Nauka/Interperiodica)
Year
2009
Tongue
English
Weight
153 KB
Volume
83
Category
Article
ISSN
0036-0244

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


A method for calculating atomic charges
✍ John Mullay πŸ“‚ Article πŸ“… 1988 πŸ› John Wiley and Sons 🌐 English βš– 599 KB

A simple electronegativity method is used to calculate atomic charges for molecules of interest to biochemistry. These include purines, pyrimidines, and amino acids. Results are compared to those obtained from other theoretical methods (ab initio and semiempirical) as well as to nuclear magnetic res

A simple method for calculating reliable
✍ John Mullay πŸ“‚ Article πŸ“… 1988 πŸ› John Wiley and Sons 🌐 English βš– 689 KB

Modifications are made to a previously developed scheme for calculating atomic charge which uses orbital electronegativity and which requires minimal calculational effort. The introduced changes are a result of deficiencies noted in the earlier method which were due to an inadequate accounting of ef

Charge distribution in the water molecul
✍ F. Martin; H. Zipse πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 254 KB

## Abstract The charge distribution in the water molecule has been analyzed using a broad variety of basis sets, four different quantum mechanical methods (Hartree–Fock, Becke3LYP, MP2, and QCISD), and six population analysis methods (Mulliken, NPA, AIM, CHELPG, Merz–Kollman, and Resp). The influen