𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Accurate thermochemistry from quantum chemical calculations?

✍ Scribed by Walter M. F. Fabian

Publisher
Springer Vienna
Year
2008
Tongue
English
Weight
155 KB
Volume
139
Category
Article
ISSN
0026-9247

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Quantum chemical calculations on thiorid
Quantum chemical calculations on thioridazine
✍ Joyce J. Kaufman; Ellen Kerman πŸ“‚ Article πŸ“… 1976 πŸ› John Wiley and Sons 🌐 English βš– 359 KB

## Abstract Quantum chemical CNDO/2 calculations for the conformational preference of the side chain of thioridazine as a function of angle indicated the crystallographically determined structure gave the lowest energy. There is also a small region of conformational flexibility within the first 90Β°

Internal silanols in zeolites - inferenc
Internal silanols in zeolites - inferences from quantum chemical calculations
✍ J. Sauer; A. Bleiber πŸ“‚ Article πŸ“… 1988 πŸ› Elsevier Science 🌐 English βš– 394 KB

The results of calculation6 support the view that internal silanol defect sites in ZSM-5 zeolites occur as hydrogen-bonded pairs. These sites involve moderately acidic hydroxyls, less acidic than Al associated bridged hydroxyle but significantly more acidic than hydroxyls which terminate the crystal

Quantum photochemistry. Accurate quantum
Quantum photochemistry. Accurate quantum scattering calculations for an electronically nonadiabatic reaction
✍ Steven L. Mielke; Gregory J. Tawa; Donald G. Truhlar; David W. Schwenke πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 456 KB

We present converged quantum mechanical scattering calculations of reaction and quenching probabilities for a problem involving an electronically excited product. The calculations correspond to two coupled potential energy surfaces representing the ground and first electronically excited state of H2