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Chemicals, plastics and rubber industries

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Abstracts » Chemicals, plastics and rubber industries

Influence of solvation environment on excited state avoided crossings and photodissociation dynamics

Article Abstract:

The various important issues related to the implementation of the nonadiabatic dynamics methods in the situation, where quasi-nonavoided crossings take place and play a crucial role in determining the dynamics, are presented. The important connection between dynamics, local environmental symmetry, and electronic structure in determining nonadiabatic relaxation is discussed.

Author: Tuckerman, Mark E., N. Yu, Margulis, C.J., Coker, D.F.
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Iodine & Compounds, Iodine

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Calculating vibrational energy relaxation rates from classical molecular dynamics simulations: quantum correction factors for processes involving vibration-vibration energy transfer

Article Abstract:

The different methods to calculate the accurate vibrational energy relaxation rates for high-frequency modes from classical molecular dynamics simulations are presented. The features and advantages of Fermi's golden rule, a convenient starting point for calculating the vibrational energy relaxation rate constants, are discussed.

Author: Tuckerman, Mark E., Melchionna, Simone, Skinner, J.L., Park, Kisam
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001

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Point defects in hard-sphere crystals

Article Abstract:

The numerical calculations of the concentration of interstitials in hard-sphere crystals are presented. In a three-dimensional fcc hard-sphere crystal at the melting pint, the concentration of interstitials is 2.7(4) x 10(super -8).

Author: Tuckerman, Mark E., Frenkel, Daan, Melchionna, Simone, Pronk, Sander
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
All Other Miscellaneous Nonmetallic Mineral Product Manufacturing, Crystals

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Subjects list: Research, Usage, Molecular dynamics, Chemical properties, Surface energy
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