Intra-molecular interactions during the fragmentation of small systems
نویسنده
چکیده
Recent dissociative recombination (DR) experiments have investigated the role of the parent ion’s structure, bonding and charge centre on the DR process. For examples, in the DR of the H+5 and D5O + 2 [1] cluster ions, the dominant product channels greatly reflect the structure of the parent ion, H+3 ·H2, and D2O·D ·D2O[1] respectively, and the question arises on the role played by the ”neutral” constituent in the cluster, i.e. as spectator or participant. To investigate this question we have studied the DR of one of the simplest such systems, Li·H2, which is a weakly bound cluster with the charge centre located on the lithium atom. All these systems represent excellent models for providing insight into the dynamics occurring in the fragmentation of small systems. [1] N̊ag̊ard et al. J. Chem. Phys. 117, 5264 (2002) ∗Molecular Physics, Stockholm University
منابع مشابه
MP2 study on the variation of stacking interactions in aniline and some para substituted aniline systems
The use of appropriate level of theories for studying weak van der Waal interactions such as 8-8stacking interactions of aromatic molecules has been an important aspect, since the high levelmethods have limitations for application to large molecules. The differences in the stacking energiesof various aromatic molecular structures are found significant. It is also very important for identifyingt...
متن کاملAb initio study on the variation of stacking interactions of aniline and hydrated aniline systems
The use of appropriate level of theories for studying weak interactions such as 8-8 stackinginteractions of aromatic molecules has been an important aspect, since the high level methods havelimitations for application to large molecules. The differences in the stacking energies of variousaromatic molecular structures are found significant. It is also very important for identifying the mostfavor...
متن کاملModelling the catalyst fragmentation pattern in relation to molecular properties and particle overheating in olefin polymerization
A two-dimensional single particle finite element model was used to examine the effects of particle fragmental pattern on the average molecular weights, polymerization rate and particle overheating in heterogeneous Ziegler-Natta olefin polymerization. A two-site catalyst kinetic mechanism was employed together with a dynamic two-dimensional molecular species in diffusion-reaction equation. The i...
متن کاملTripeptide arginyl-glycyl-aspartic acid (RGD) for delivery of Cyclophosphamide anticancer drug: A computational approach
Density functional theory (DFT) calculations were performed on tripeptide arginyl-glycyl-aspartic acid (RGD) as an efficient drug carrier to deliver the commercially famous cyclophosphamide (CP) anticancer drug within ethanol solution. The most negative binding energy (-5.22 kcal/mol) was measured for the CP-RGD-7 created through the H-bond interaction between the P=O (phosphoryl) oxygen atom o...
متن کاملMolecular dynamics simulation and docking studies on the binding properties of several anticancer drugs to human serum albumin
Disposition and transportation of anticancer drugs by human serum albumin (HSA) affects their bioavailability, distribution and elimination. In this study, the interaction of a set of anticancer drugs with HSA was investigated by molecular dynamics and molecular docking simulations. The drugs' activities were analyzed according to their docking scores, binding sites and structural descriptors. ...
متن کامل