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General Questions and Answers / Re: calculate HOMO and LUMO eigenstates and 3D isosurface
« on: January 5, 2011, 15:32 »
Thanks for the answers.
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General Questions and Answers / Re: calculate HOMO and LUMO eigenstates and 3D isosurface
« on: December 31, 2010, 04:42 »
I have tried the calculation of eigenstate for water molecular and I found that the quantum number 3 and 4 represent LUMO and HOMO, but not HOMO and LUMO in ATK 10.8.2, respectively. Why?
Is the quantum number 3, 4 indicated HOMO, LUMO in different molecular also, or it depends? How to choose the correct number?
The other question is, I am wondering if it is possible to calculate graphene pi-orbital isosurface at specific energy?
I have also calculated the Mulliken charge population, but could you kindly tell me how the extract the amount of charge transfer?
Thank you
Is the quantum number 3, 4 indicated HOMO, LUMO in different molecular also, or it depends? How to choose the correct number?
The other question is, I am wondering if it is possible to calculate graphene pi-orbital isosurface at specific energy?
I have also calculated the Mulliken charge population, but could you kindly tell me how the extract the amount of charge transfer?
Thank you
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General Questions and Answers / Re: calculate HOMO and LUMO eigenstates and 3D isosurface
« on: December 21, 2010, 15:51 »
Thank you so much. 
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General Questions and Answers / calculate HOMO and LUMO eigenstates and 3D isosurface
« on: December 20, 2010, 18:14 »
According to the tutorial of ATK 2008.10, we can extract the HOMO and LUMO eigenstate of water molecule as well as generate a 3D plot.
http://quantumwise.com/documents/manuals/ATK-2008.10/chap.complexmol.html
In the ATK 10.8.2 version, I am wandering if it is same function to the "Analysis->eigenstate".
Referring to the tutorial, the quantum number 3 and 4 stand for HOMO and LUMO state.
But, what are the meaning of the quantum numbers 0, 1, 2, 5, 6,...?
I would like to calculate the charge transfer of a water molecule adsorbed on graphene, and identify the electron or hole transfer to the water molecule from the overlap of graphene pi orbitals with HOMO or LUMO states.
The calculation is similar to these two papers "PRB 77, 073404 (2008)" and "PRB 76, 195406 (2007)".
Also, I am not really understand the meaning of "effective potential", "electron density", and "electrostatic difference potential" and how to analysis the data from the 3D isosurface.
Thank you
http://quantumwise.com/documents/manuals/ATK-2008.10/chap.complexmol.html
In the ATK 10.8.2 version, I am wandering if it is same function to the "Analysis->eigenstate".
Referring to the tutorial, the quantum number 3 and 4 stand for HOMO and LUMO state.
But, what are the meaning of the quantum numbers 0, 1, 2, 5, 6,...?
I would like to calculate the charge transfer of a water molecule adsorbed on graphene, and identify the electron or hole transfer to the water molecule from the overlap of graphene pi orbitals with HOMO or LUMO states.
The calculation is similar to these two papers "PRB 77, 073404 (2008)" and "PRB 76, 195406 (2007)".
Also, I am not really understand the meaning of "effective potential", "electron density", and "electrostatic difference potential" and how to analysis the data from the 3D isosurface.
Thank you
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