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

---

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.

---

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

Similar abstracts:

• Abstracts: Local solvation shell measurement in water using a carbon nanotube probe. Dispersion of single-walled carbon nanotube bundles in nonaqueous solution
• Abstracts: Identity, energy and environment of interfacial water molecules in a micellar solution. Molecular theory of the sphere-to-rod transition and the second CMC in aqueous micellar solutions
• Abstracts: Orientation imaging and reorientation dynamics of single dye molecules
• Abstracts: Study of interaction between cetyltrimethylammonium bromide and poly (acrylic acid) by rheological measurements
• Abstracts: Micelle formation and the hydrophobic effect. A coarse-grained model of water confined in a hydrophobic tube. Scaling of hydrophobic solvation free energies

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.