نتایج جستجو برای: polyatomic molecule
تعداد نتایج: 134662 فیلتر نتایج به سال:
Simulation of small molecules, polymers, and proteins in dense solvents is an important class of problems both for processing of materials in liquids and for simulation of proteins in physiologically relevent solvent states. However, these simulations are expensive and sampling is inefficient due to the ubiquitous dense solvent. Even in the absence of the dense solvent, rigorous sampling of the...
A mathematical relation has been obtained that makes it possible to calculate the polarizability of a polyatomic molecule in structure cluster. It is shown scattered frequencies Raman effect are proportional square root number particles most probable (or average) cluster liquid structure. The appearance far part spectrum region caused by processes intermolecular interactions clusters and disint...
The study of the interaction of positrons with atoms and molecules has become increasingly popular, because more and more experimental activities have become feasible. Although exchange effects are absent, the polarisation effects, caused by the attractive nature between the positron and the target electrons, make the positron-molecule collisions more difficult to handle than the corresponding ...
in recent years an abundance of theoretical and experimental works concerning infrared photochemistry has been accomplished. it coincides with the possibility of using intense infrared laser radiation to dissociate molecules in order to induce a selective laser photochemistry. however, the major fraction of these works is concerned with the pulsed photolysis in order to minimize the temperature...
High-order harmonic generation in polyatomic molecules generally involves multiple channels of ionization. Their relative contribution can be strongly influenced by the presence of resonances, whose assignment remains a major challenge for high-harmonic spectroscopy. Here we present a multi-modal approach for the investigation of unaligned polyatomic molecules, using SF6 as an example. We combi...
In this article we describe some of the recent work that has been performed using ion mobility measurements to deduce structural information for polyatomic ions. Determining the structure of a polyatomic ion in the gas phase is a challenging problem, that is usually approached by indirect methods such as dissociation or reactivity studies. Ion mobility measurements have recently emerged as a te...
A general framework for the kinetic modelling of non-relativistic polyatomic gases is proposed, where each particle characterized both by its velocity and internal state, Boltzmann collision operator involves suitably weighted integrals over space states. The description structure a molecule kept highly general, this allows classical semi-classical models, such as monoatomic gas description, co...
We combine earlier treatments for the embedding of body-fixed coordinates in linear molecules with the close-coupling formalism developed for atomdiatom scattering and derive a hamiltonian which is most convenient for describing the nuclear motions in van der Waals complexes and other non-rigid systems comprising two polyatomic fragments, .4 and B. This hamiltonian can still be partitioned in t...
Subcycle strong-field ionization (SFI) underlies many emerging spectroscopic probes of atomic or molecular attosecond electronic dynamics. Extending methods such as attosecond high harmonic generation spectroscopy to complex polyatomic molecules requires an understanding of multielectronic excitations, already hinted at by theoretical modeling of experiments on atoms, diatomics, and triatomics....
A computational prediction of spectrum for polyatomic molecules typically requires the need to diagonalize an N 2 matrix, a computationally demanding effort at large values of N. Although matrix diagonalization techniques, such as the Lanczos diagonalization, are accurate, it is computationally cumbersome for molecules of even moderate size. The technique discussed in this paper allows for calc...
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