The reaction mechanism and kinetics for the addition of hydroxyl radical （OH） to phenol have been investigated using the hybrid density functional （B3LYP） method with the 6-31＋＋G（2dp, 2dr） basis set and the co...The reaction mechanism and kinetics for the addition of hydroxyl radical （OH） to phenol have been investigated using the hybrid density functional （B3LYP） method with the 6-31＋＋G（2dp, 2dr） basis set and the complete basis set （CBS） method using APNO basis sets, respectively. The equilibrium geometries, energies, and thermodynamics properties of all the stationary points along the addition reaction pathway are calculated. The rate constants and the branching ratios of each channel are evaluated using classical transition state theory （TST） in the temperature range of 210 to 360 K, to simulate temperatures in all parts of the troposphere. The ortho addition pathway is dominant and accounts for 99.8%-96.7% of the overall adduct products from 210 to 360 K. The calculated rate constants are in good agreement with existing experimental values. The addition reaction is irreversible.展开更多
In this paper,we report the growth of Ga As Sb and its crystalline property under various Sb2/As2 flux ratios and growth temperatures.We simulated the incorporation difference between Sb2 and As2 by using a non-equili...In this paper,we report the growth of Ga As Sb and its crystalline property under various Sb2/As2 flux ratios and growth temperatures.We simulated the incorporation difference between Sb2 and As2 by using a non-equilibrium thermodynamic model.Our study of Ga As Sb growth has successfully yielded,high quality In Ga As/Ga As Sb Type II superlattice for which the optical properties were characterized by photoluminescence at different excitation power and temperature.A blue-shift in luminescence peak energy with excitation power was observed and was described by a non-equilibrium carrier density model.We measured and analyzed the dependences of peak energy and integrated intensity on temperature.Two thermal processes were observed from intensity dependent photoluminescence measurements.展开更多
基金supported by the National Natural Science Foundation of China (20977064)
文摘The reaction mechanism and kinetics for the addition of hydroxyl radical （OH） to phenol have been investigated using the hybrid density functional （B3LYP） method with the 6-31＋＋G（2dp, 2dr） basis set and the complete basis set （CBS） method using APNO basis sets, respectively. The equilibrium geometries, energies, and thermodynamics properties of all the stationary points along the addition reaction pathway are calculated. The rate constants and the branching ratios of each channel are evaluated using classical transition state theory （TST） in the temperature range of 210 to 360 K, to simulate temperatures in all parts of the troposphere. The ortho addition pathway is dominant and accounts for 99.8%-96.7% of the overall adduct products from 210 to 360 K. The calculated rate constants are in good agreement with existing experimental values. The addition reaction is irreversible.
基金supported by the National Natural Science Foundation of China(Grant No.61176082)the National Basic Research Program of China(Grant No.2012CB619203)
文摘In this paper,we report the growth of Ga As Sb and its crystalline property under various Sb2/As2 flux ratios and growth temperatures.We simulated the incorporation difference between Sb2 and As2 by using a non-equilibrium thermodynamic model.Our study of Ga As Sb growth has successfully yielded,high quality In Ga As/Ga As Sb Type II superlattice for which the optical properties were characterized by photoluminescence at different excitation power and temperature.A blue-shift in luminescence peak energy with excitation power was observed and was described by a non-equilibrium carrier density model.We measured and analyzed the dependences of peak energy and integrated intensity on temperature.Two thermal processes were observed from intensity dependent photoluminescence measurements.
