Ab initio calculations of substituent constants: a reinvestigation
✍ Scribed by Otto Exner; Marek Ingr; Petr Čársky
- Book ID
- 114142178
- Publisher
- Elsevier Science
- Year
- 1997
- Tongue
- English
- Weight
- 746 KB
- Volume
- 397
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Ab iw?ioUIIF calculations using a minimal basis set of orbitals for the radicals H.-,S, H9S', NHzi, =+, cn3and NH7 predict the h)Terfine coupling constants to all nuclei with a consiCknt rr&urac-lf SCP ato6ic orbital: are used. Recently [l] it has been suggested that there is generally poor agreemen
A procedure is described to calculate cubic molecular anharmonicity constants by numerical dxfferentiatmn of ab initio forces in vibrational normal coordinate space. The method is sampler than comparable procedures and is useful in determining normal coordinnte anharmonicit) of isotopic species. Res