𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Theoretical study and atoms in molecule analysis of hydrogen bonded clusters of ammonia and isocyanic acid

✍ Scribed by Abedien Zabardasti; Saeid Amani; Mohammad Solimannejad; Maryam Salehnassaj


Publisher
Springer
Year
2009
Tongue
English
Weight
324 KB
Volume
20
Category
Article
ISSN
1040-0400

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


A theoretical analysis of the reaction b
✍ James A. Miller; Carl F. Melius πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 English βš– 572 KB

Using BAC-MP4 potential-surface parameters, supplemented by an MP2 normal-mode analysis at one transition state, and statistical theoretical methods, we have computed thermal rate coefficients for the reactions, (1) Over the entire temperature range considered, 300 K < T < 3300 K, reaction (2) is

Shape analysis of hydrogen-bonded networ
✍ Gustavo A. Arteca πŸ“‚ Article πŸ“… 1994 πŸ› John Wiley and Sons 🌐 English βš– 1015 KB

A procedure is developed and applied to characterize the global shape of the hydrogen-bonded networks formed in solvent and solute-solven t clusters. The methodology combines elements of geometry and topology of molecular chains, and it provides a description of the compactness and complexity of the

Theoretical study of hydrogen and deuter
✍ Issaoui Noureddine; Ghalla Houcine; Oujia Brahim πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 802 KB

## Abstract In the spirit of the work of Blaise et al. [J Chem Phys, 2005, 122, 64306], we have extended their quantum theoretical approach by accounting for the intrinsic anharmonicity of the slow frequency mode, which is described by a Morse potential to reproduce the polarized infrared line shap

Studies in hydrogen bonding: Association
✍ George Brink; Leslie Glasser πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 English βš– 621 KB

## Abstract The geometries of the dimer, trimer, and tetramer hydrogen‐bonded clusters of water, methanol, and ammonia molecules have been derived using previously published intermolecular pair potentials containing constants optimized from __ab initio__ calculations. The lowest energy forms for th