| Home |

Pyridine and silver clusters

RdFreq04.out is Raman calculations of Ag₁₀-pyridine cluster for Incident light frequencies: 295nm, 325nm, 370nm, 514nm, 630nm, 785nm.
RdFreq04_table.txt is corresponding resulting table of Raman scattering activities for the all six incident light frequencies.
fAll.txt shows Enhancing factors for all six incident light frequencies.
pyrOptlanl2dzRdFreq.out is Raman calculations of pyridine itself for Inncident light frequencies: 295nm, 325nm, 370nm, 514nm, 630nm, 785nm.
Ag10pyrTD40.out and Ag10pyrTD.out are TD calculations of excitation energies and oscillator strengths with B3LYP TD(NStates=20)/LANL2DZ and B3LYP TD(NStates=40)/LANL2DZ
http://www.rastyr.com/Ag10pyrAn/ is WEB-address for the folder of all this files
Ag10pyrE0000.doc is a table of Ag10+pyridine base enhancement factors. It is the MO Word file
Ag10pyrE_295nm.doc is enhancement factor table for 295nm incident light.
Ag10pyrE_325nm.doc is enhancement factor table for 325nm incident light.
Ag10pyrE_370nm.doc is enhancement factor table for 370nm incident light.
Ag10pyrE_514nm.doc is enhancement factor table for 514nm incident light.
Ag10pyrE_630nm.doc is enhancement factor table for 630nm incident light.
Ag10pyrE_785nm.doc is enhancement factor table for 785nm incident light.
Ag10pyrE_All.doc is a table of enhancement factors for all used incident light frequencies.
Ag10pyr_Ag20pyr_spectra_plots.doc file includes UV and Raman Spectra Plots for Ag_n-pyridine complexes (n=10,20). MS-Word document. http://www.rastyr.com/Ag10pyrAn/Ag10pyr_Ag20pyr_spectra_plots.doc
Agnpyr.doc file includes some examples of other optimized Ag_n-pyridine complexes that also have been used for Raman spectra calculations. MS-Word document. http://www.rastyr.com/Ag10pyrAn/Agnpyr.doc
Molecular Orbital Isovalue Surfaces MO110-MO138 for Ag₁₀-pyridine Complex.
All cube files (Ag10pyrRdFreq04MO110.cube - Ag10pyrRdFreq04MO138.cube) and separate pictures (Ag10pyrMO110.tif - Ag10pyrMO138.tif) are in the folder: http://www.rastyr.com/Ag10pyrAn/