Results are presented for NMR shielding constant calculations in the framework of uncoupled density functional theory with two different choices of the gauge origins for molecular orbitals. The calculations were carried out using a modified version of the program dehlon. The approaches presented arc
Acid Dissociation Constants of Melamine Derivatives from Density Functional Theory Calculations
β Scribed by Jang, Yun Hee; Hwang, Sungu; Chang, Seo Bong; Ku, Jamin; Chung, Doo Soo
- Book ID
- 118162940
- Publisher
- American Chemical Society
- Year
- 2009
- Tongue
- English
- Weight
- 217 KB
- Volume
- 113
- Category
- Article
- ISSN
- 1089-5639
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Isotropic hypefine coupling constants for the radicals BH2, CH? , NH2, OH:, BHr , CH,, NH:, H\*CN, HzCO+ and CH&H are calculated using density-functional theory with a gradient-corrected local-spin-density approximation and a Slater-type-orbital basis set. The agreement between the calculated and ob
A new approach for NMR shielding constant calculations in the framework of coupled density functional theory (DPT) with individual gauges for localized orbitals is presented. A new model is suggested for an exchange-correlation potential response linear with respect to an external magnetic field sui