The Spectroscopy and Dynamics of He···IC1 and H2···IC1 Van Der Waals Complexes as a Function of Intermolecular Orientation PDF Download
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Author: Joshua Paul Darr
Publisher:
ISBN:
Category :
Languages : en
Pages : 640
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Author: Joshua Paul Darr
Publisher:
ISBN:
Category :
Languages : en
Pages : 640
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Author:
Publisher:
ISBN:
Category : Infrared spectroscopy
Languages : en
Pages : 492
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Author: Nadine Halberstadt
Publisher: Springer Science & Business Media
ISBN: 146848009X
Category : Science
Languages : en
Pages : 527
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Book Description
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.
Author: Sara Elizabeth Ray
Publisher:
ISBN:
Category :
Languages : en
Pages : 109
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Abstract: The spectroscopy and dynamics of various van der Waals complexes have been in- vesitgated. The electronic spectra resulting from the (B̃-X̃) transitions in He-Br2 and He-I2 were calculated and compared to each other and to experiment. Differences in the higher energy spectral feature in both the experimental and calculated spectra led to the question of the origin of its structure. To investigate this difference, the He-Br2 spectrum using the parameters from the He-I2 B̃-state potential surface, and the He-I2 spectrum using the B-state potential parameters of He-Br2 were calculated. It was determined that the features within the spectra are dictated by the rotational structure of the I2/Br2 rather than the anisotropies in the potential surface. This theory was further tested by approximating the He-I2 B-state surface as a simplified elliptical potential which further demonstrated that the spectral structure of these systems, initially believed to be very complex, can be described with simple models that are relatively insensitive to the details of the potential surface. Excited-state probability amplitudes and their corresponding energies have been calculated for the H2-I2 and D2-I2 systems to gain insights into the nature of the excited states. Due to the nature of the van der Waals bond between the H2/D2 and the I2 and the relative insensitivity of these rare gas-dihalogen complexes to the details of the excited-state surfaces, it was assumed that there is little dependence on the orientation of the H2/D2 axis relative to the I2, and the H2/D2 were treated as spherical. The calculations of the H2-I2 and D2-I2 intermolecular vibrational energies within the H2/D2 + I2(B, v'=20) potential energy surface (PES), using a scaled potential model based on the He + I2(B, v'=20) were performed, and the resulting energies were compared to experiment to help in the assignment of spectral features. To investigate the dynamics of van der Waals species, hydrogen-transfer reactions were probed through vibrational excitation of the HCl bond in the pre-reactive F-HCl complex. A three-dimensional, fully-coupled potential energy surface has been constructed based on electronic energies calculated at the multireference configuration interaction+Davidson correction (MRCI+Q) level of theory with an aug-cc-pVnZ (n=2,3,4) basis. Here the results of time-dependent quantum wave packet calculations where the reaction is initiated by vibrationally exciting the HCl stretching motion in the pre-reactive F-HCl complex are presented. Product state distributions are calculated for reactions initiated in the first three vibrationally excited states of HCl, and results show that we see a promotion of the reaction for all three excitations with the probability of reaction increasing with increasing energy.
Author: Pierre L. Huyskens
Publisher: Springer Science & Business Media
ISBN: 3642762603
Category : Science
Languages : en
Pages : 490
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The study of intermolecular forces began over one hundred years ago in 1873 with the famous thesis of van der Waals. In recent decades, knowledge of this field has expanded due to intensive research into both its theoretical and the experimental aspects. This is particularly true for the type of very strong cohesive force stressed in 1920 by Latimer and Rodebush: the hydrogen bond, a phenomenon already outlined in 1912 by Moore and Winemill. Hydrogen bonds exert a profound influence on most of the physical and chemical properties of the materials in which they are formed. Not only do they govern viscosity and electrical conductivity, they also intervene in the chemical reaction path which determines the kinetics of chemical processes. The properties of chemical substances depend to a large extent on intermolecular forces. In spite of this fundamental fact, too little attention is given to these properties both in research and in university teaching. For instance, in the field of pharmaceutical research, about 13000 compounds need to be studied in order to find a single new product that can be successfully marketed. The recognition of the need to optimize industrial research efficiency has led to a growing interest in promoting the study of inter molecular forces. Rising salary costs in industry have encou raged an interest in theoretical ideas which will lead to tailor made materials.
Author: Victor N. Cherepanov
Publisher: Springer
ISBN: 331949032X
Category : Science
Languages : en
Pages : 112
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This brief explains the theory of the interaction-induced electrical properties of van der Waals complexes. It focuses on the interaction-induced electrical dipole moments, polarizabilities and first hyperpolarizabilities of atom-atomic, atom-molecular and molecular-molecular van der Waals complexes.
Author: Hee-Seung Lee
Publisher:
ISBN:
Category :
Languages : en
Pages : 516
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Author: Yujian Hong
Publisher:
ISBN:
Category :
Languages : en
Pages : 374
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Author: Shane Marie Ohline
Publisher:
ISBN:
Category :
Languages : en
Pages : 262
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Author: Mark William Rainbird
Publisher:
ISBN:
Category : Laser spectroscopy
Languages : en
Pages : 474
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