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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.

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.

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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).

All Other Miscellaneous Nonmetallic Mineral Product Manufacturing, Crystals

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