𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A quantum-mechanical study of the lone-pairs in H2O and H2S

✍ Scribed by A. Hinchliffe; P.R. Hughes

Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
400 KB
Volume
32
Category
Article
ISSN
0022-2860

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

A quantum mechanical approach to the kin
A quantum mechanical approach to the kinetics of the hydrogen abstraction reaction H2O2 + β€’OH β†’ HO2 + H2O
✍ F. AtadinΓ§; H. GΓΌnaydin; A. S. Γ–zen; V. Aviyente πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 215 KB πŸ‘ 2 views

## Abstract The kinetics of the hydrogen abstraction from H~2~O~2~ by ^β€’^OH has been modeled with MP2/6‐31G\*//MP2/6‐31G\*, MP2‐SAC//MP2/6‐31G\*, MP2/6‐31+G\*\*//MP2/6‐31+G\*\*, MP2‐SAC// MP2/6‐31+G\*\*, MP4(SDTQ)/6‐311G\*\*//MP2/6‐31G\*, CCSD(T)/6‐31G\*//CCSD(T)/6‐31G\*, CCSD(T)/6‐31G\*\*//CCSD(T)

Modeling of magic water clusters (H2O)20
Modeling of magic water clusters (H2O)20 and (H2O)21H+ with the PM3 quantum-mechanical method
✍ Marcus W. Jurema; Karl N. Kirschner; George C. Shields πŸ“‚ Article πŸ“… 1993 πŸ› John Wiley and Sons 🌐 English βš– 654 KB

The PM3 quantum-mechanical method is able to model the magic water clusters (H20),, and (H20)&+. Results indicate that the H30+ ion is tightly bound within the (H20),, cluster by multiple hydrogen bonds, causing deformation to the symmetric (HzO),, pentagonal dodecahedron structure. The structures,

Nonadiabatic quantum dynamics in O(3P)+H
Nonadiabatic quantum dynamics in O(3P)+H2β†’OH+H: A revisited study
✍ Boran Han; Yujun Zheng πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 855 KB

## Abstract To investigate the extent of nonadiabatic effects in the title reaction, quasi‐classical trajectory and nonadiabatic quantum scattering as well as the nonadiabatic quantum‐classical trajectory calculations were performed on the accurate __ab initio__ benchmark potential energy surfaces