## Abstract An optimized ellipsoidal cavity has been defined for use in selfβconsistent reaction field (SCRF) calculations for the incorporation of aqueous medium effects. The location, size, and orientation of the cavity is obtained by minimizing the average interaction between the solute and a si
β¦ LIBER β¦
Application of self consistent reaction field theory to thermally induced exothermic reaction in energetic molecules
β Scribed by Michael Miller; Frank J. Owens
- Book ID
- 116380150
- Publisher
- Elsevier
- Year
- 2012
- Tongue
- English
- Weight
- 395 KB
- Volume
- 989
- Category
- Article
- ISSN
- 2210-271X
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The optimized ellisoidal cavity and its
β
George P. Ford; Bingze Wang
π
Article
π
1992
π
John Wiley and Sons
π
English
β 1007 KB
M. O. calculations applicable to condens
β
Mati M. Karelson; Thomas Tamm; Alan R. Katritzky; Stephen J. Cato; Michael C. Ze
π
Article
π
1989
π
Elsevier Science
β 598 KB
Macroscopic solvent polarization-induced
β
Chitrani Medhi; S. P. Bhattacharyya
π
Article
π
1998
π
John Wiley and Sons
π
English
β 321 KB
π 2 views
A detailed study of the type and extent of electronic reorganization created by macroscopic solvation of a prototypical carbonyl solute is carried out within the framework of the semiempirical multiconfiguration self-consistent reaction-field model. The solvation causes additional polarization of th