Dear all I just ploted the 3D charge density using pp.x code. And XCRYSDEN was used for displaying the 3D isosurface of charge density. When I set the isovalue for different number, such as 0.15 or less, I fould the overlap of electron cloud is quite meanful for different systems of distinct catalysis activities. I wonder what the unit of charge density? and whether the absolute value of it could be directly comparable for different systems ( same number of atoms, same element, only different in geometry of the model)? if I adjust the same isovalue (~0.15) for two systems, I found the the electron cloud is overlapped at reacive site for more reactive system and the electron cloud is separated for less reactive system. Could I say the chemical bond is stronger in reactive system and that bond is responsible for the activities?
By the way, is there a tutorial for population analysis? I wonder where I could find the value of overap population for a pair of atoms. thank you for reading, any hints will be deeply appreciated. vega -- ================================================================================== Vega Lew ( weijia liu) PH.D Candidate in Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering College of Chemistry and Chemical Engineering Nanjing University of Technology, 210009, Nanjing, Jiangsu, China ****************************************************************************************************************** Email: vegalew at gmail.com Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, Jiangsu, China ****************************************************************************************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090411/36c228e2/attachment.htm