Acknowledgement This work is supported by the National Natural Science Foundation of China (No. 21173139), the foundation of Shannxi Education Department (No. 2013JK0667), and the foundation of Yanan University (No. YDQ2013-16).
The isomerization of CH3S(OH)CH2 to CH3S(O)CH3 in the absence and presence of water has been investigated at the G3XMP2//B3LYP/6-311 + G(2df, p) level. The naked isomerization, the reaction without water, gives...
The properties of C-H vibration softening for CH2 and CHa radicals absorbed on Cun(n=1-6) clusters have been investigated, using the density functional theory with hybrid functional. The results indicate that the ab...
This work was supported by the Chinese Academy of Engineering Physics (No.51480030105JW1301) and the National Natural Science Foundation of China (No.10534010, No.10374036, and No.10374037).
Using density functional theory with generalized gradient approximation and hybrid functional, we studied the properties of energy, charge population, and vibration of CH2 and CH3 adsorbed on Cun (n=1-6) clusters. T...