Intermolecular Potential Functions and High Resolution Molecular Spectroscopy of Weakly Bound Complexes. Final Progress Report PDF Download
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Languages : en
Pages : 6
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Book Description
This report describes accomplishments over the past year in research supported by this grant. Two papers published in this period are briefly discussed. The general goal of the work is to consolidate the understanding of experimental results through a theoretical model of intermolecular potential energy surfaces. Progress in the experimental and theoretical phases of the program are presented and immediate goals outlined. The ability to construct analytic intermolecular potential functions that accurately predict the energy of interaction between small molecules will have great impact in many areas of chemistry, biochemistry, and biology.
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Category :
Languages : en
Pages : 6
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Book Description
This report describes accomplishments over the past year in research supported by this grant. Two papers published in this period are briefly discussed. The general goal of the work is to consolidate the understanding of experimental results through a theoretical model of intermolecular potential energy surfaces. Progress in the experimental and theoretical phases of the program are presented and immediate goals outlined. The ability to construct analytic intermolecular potential functions that accurately predict the energy of interaction between small molecules will have great impact in many areas of chemistry, biochemistry, and biology.
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Languages : en
Pages : 25
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Goal is to consolidate the information from high resolution spectroscopy of weakly bound cluster molecules through a theoretical model of intermolecular potential energy surfaces. The ability to construct analytic intermolecular potential functions that accurately predict the interaction energy between small molecules will have a major impact in chemistry, biochemistry, and biology. This document presents the evolution and capabilities of a potential function model developed here, and then describes plans for future developments and applications. This potential energy surface (PES) model was first used on (HCCH)2, (CO2)2, HCCH - CO2; it had to be modified to work with HX dimers and CO2-HX complexes. Potential functions have been calculated for 15 different molecular complexes containing 7 different monomer molecules. Current questions, logical extensions and new applications of the model are discussed. The questions are those raised by changing the repulsion and dispersion terms. A major extension of the PES model will be the inclusion of induction effects. Projects in progress include PES calculations on (HCCH)3, CO2 containing complexes, (HX)2, HX - CO2, CO2 - CO, (CO2)3, and (OCS)2. The first PES calculation for a nonlinear molecule will be for water and ammonia complexes. Possible long-term applications for biological molecules are discussed. Differences between computer programs used for molecular mechanics and dynamics in biological systems are discussed, as is the problem of errors. 12 figs, 74 refs. (DLC).
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Category : Aeronautics
Languages : en
Pages : 1368
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Category : Power resources
Languages : en
Pages : 1364
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Category : Government publications
Languages : en
Pages : 1656
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Author:
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Category : Science
Languages : en
Pages : 764
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Author: National Institute of Standards and Technology (U.S.)
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Category :
Languages : en
Pages : 1162
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Author: Nadine Halberstadt
Publisher: Springer Science & Business Media
ISBN: 146848009X
Category : Science
Languages : en
Pages : 527
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This publication is the Proceedings of the NATO Advanced Research Workshop (ARW) on the Dynamics of Polyatomic Van der Waals Molecules held at the Chateau de Bonas, Castera-Verduzan, France, from August 21 through August 26, 1989. Van der Waals complexes provide important model problems for understanding energy transfer and dissipation. These processes can be described in great detail for Van der Waals complexes, and the insight gained from such studies can be applied to more complicated chemical problems that are not amenable to detailed study. The workshop concentrated on the current questions and future prospects for extend ing our highly detailed knowledge of triatomic Van der Waals molecule dynamics to polyatomic molecules and clusters (one molecule surrounded by several, or up to sev eral tens of, atoms). Both experimental and theoretical studies were discussed, with particular emphasis on the dynamical behavior of dissociation as observed in the dis tributions of quantum states of the dissociation product molecules. The discussion of theoretical approaches covered the range from complete ab initio studies with a rig orous quantum mechanical treatment of the dynamics to the empirical determination of potential energy surfaces and a classical mechanical treatment of the dynamics. Time independent, time dependent and statistical approaches were considered. The workshop brought together experts from different fields which, we hope, benefited from their mutual interaction around the central theme of the Dynamics of Van der Waals complexes.
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Category : Physics
Languages : en
Pages : 786
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Author: Roberto Marquardt
Publisher: Elsevier
ISBN: 0128172355
Category : Science
Languages : en
Pages : 376
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Book Description
Molecular Spectroscopy and Quantum Dynamics, an exciting new work edited by Professors Martin Quack and Roberto Marquardt, contains comprehensive information on the current state-of-the-art experimental and theoretical methods and techniques used to unravel ultra-fast phenomena in atoms, molecules and condensed matter, along with future perspectives on the field. - Contains new insights into the quantum dynamics and spectroscopy of electronic and nuclear motion - Presents the most recent developments in the detection and interpretation of ultra-fast phenomena - Includes a discussion of the importance of these phenomena for the understanding of chemical reaction dynamics and kinetics in relation to molecular spectra and structure
