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 method for calculating effective charges in the water molecule
β 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.
π SIMILAR VOLUMES
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
## Abstract The charge distribution in the water molecule has been analyzed using a broad variety of basis sets, four different quantum mechanical methods (HartreeβFock, Becke3LYP, MP2, and QCISD), and six population analysis methods (Mulliken, NPA, AIM, CHELPG, MerzβKollman, and Resp). The influen