## Abstract A modification is introduced into the CNDO/S method which takes into account electronegativity differences between atoms in a molecule. Results of ^13^C chemical shift calculations are largely improved by such a procedure with respect to those obtained using conventional CNDO/S wave fun
NDDO quantum chemical calculations of molecules. A comparison between the modified version and the AM1 method
β Scribed by V. A. Zaets; V. I. Gerda; Yu. I. Gorlov; V. E. Klimenko
- Book ID
- 110632845
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1999
- Tongue
- English
- Weight
- 482 KB
- Volume
- 40
- Category
- Article
- ISSN
- 0022-4766
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract Stabilization energies of crystals of polar molecules were calculated with the recently developed NDDOβSCMP method that determines the wave function of a subunit embedded in the symmetrical environment constituted by the copies of the subunit. The total stabilization energies were decom
## Abstract Collisionβinduced dissociation (CID) of the Cs^+^ heterodimer adducts of the nitrate anion (NO~3~^β^) and a variety of substituted benzoates (XBenz^β^) [(XBenz^β^)(Cs^+^)(NO~3~^β^)]^β^ produces essentially nitrate and benzoate ions. A plot of the natural logarithm of their intensity rat