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If you are looking for a case study of applied computational chemistry, you've found one. The "Theoretical study of CN with saturated Hydrocarbons reaction" covers examples of using theoretical quantum chemistry computation to study the CN + H2, CN + CH4 and CN + C2H6 reaction path dynamics. How vibration energy is disposed through reaction path, how bending mode is excited and how new bonds are formed? This study gives a theoretical view. In the appendix of this book, the author has provided detailed guidance of how to use the computational chemistry software - "Gaussian" to model different reactions and included a Fortran program to compute the vibrational state energies in HCN molecule. These will be very tutorial for entry level students in computational chemistry field.
About the author
Yangjun (Kevin) Liu holds two Master of Sciences degrees from University of Houston. One from Physical Chemistry in 2007, and the other one from Geophysics in 2009. After that, he started working as a professional geophysicisit in Schlumberger at the Houston office.Yangjun (Kevin) Liu has coauthored more than 20 papers and conference articles
