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#LUMO ORBITAL HOW TO#

Select the option “Read geometry and orbitals from a Mopac aux file”. Right click on the black screen and choose the option “Orbitals” in the menu that appears.This will open a new window called “Gabedit: Orbitals/Density/Vibration”. After completion of the calculation, open the Gabedit and click on “Display Geometry/Orbitals/Density/Vibration” button.You should now have the corresponding.Warning: make sure you have used the AUXkeyword in first line of your.As an example, we provide the file bafzeo.mop.

If you run into any problems, please review the warning in the bottom part of the tutorial Drawing Complexes.First draw and optimize the geometry of your complex following the instructions in Drawing Complexes.As an example, let us consider the complex BAFZEO, below:.To perform this task, you will need the following softwares: MOPAC2012, Gabedit, and a text editor of your preference (Notepad, Textpad, etc.).

#LUMO ORBITAL HOW TO#

In this tutorial, you will learn how to draw any orbital of a lanthanide complex, including the HOMO and LUMO.

Once the photon is absorbed, the electron density migrates to other parts of the complex, normally where the LUMO is located. One might need to know which part of the molecule is capable of absorbing a photon - normally that is where the HOMO is located.

Knowledge of the location of orbitals in luminescent lanthanides research is important.

230000005428 wave function Effects 0.000 claims description 4.

238000005457 optimization Methods 0.000 claims description 4.

206010057190 Respiratory tract infection Diseases 0.000 claims description 8.

238000004458 analytical method Methods 0.000 claims abstract description 13.

238000004364 calculation method Methods 0.000 claims abstract description 54.

238000004770 highest occupied molecular orbital Methods 0.000 claims abstract description 92.

238000004768 lowest unoccupied molecular orbital Methods 0.000 claims abstract description 116.

238000010835 comparative analysis Methods 0.000 title claims abstract description 15.

238000004776 molecular orbital Methods 0.000 title claims abstract description 181.Google has not performed a legal analysis and makes no representation as to the accuracy of the date listed.) Filing date Publication date Application filed by 주식회사 엘지화학 filed Critical 주식회사 엘지화학 Priority to KR1020130084620A priority Critical patent/KR101606092B1/en Publication of KR20150010102A publication Critical patent/KR20150010102A/en Application granted granted Critical Publication of KR101606092B1 publication Critical patent/KR101606092B1/en Links ( en Inventor 이승엽 조혜성 Original Assignee 주식회사 엘지화학 Priority date (The priority date is an assumption and is not a legal conclusion. Google Patents KR101606092B1 - Method for quantitative and comparative analysis of distributions of homo-lumo molecular orbitals and system using the same KR101606092B1 - Method for quantitative and comparative analysis of distributions of homo-lumo molecular orbitals and system using the same