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Dear Prof Lu
I just sent an email (title: intermolecular orbital overlap).
please check.
Best regards,
djjeong
Dear Prof Lu
Thank you for replying.
what is your e-mail?
Best regards,
djjeong
Dear Prof Lu
I`ve calculated intermolecular orbital overlap using 100(Other functions Part 1) and 15(calculate intermolecular orbital overlap).
The values in the two cases below were different. Only monomer1 and monomer2 have been changed. I want to know why.
case 1) monomer 1 : D and HOMO orbital
monomer 2 : A and LUMO orbital
overlap integral : 0.00083996
case 2) monomer 1 : A and LUMO orbital
monomer 2 : D and HOMO orbital
overlap integral : 0.00008269
Best regards,
djjeong
Pages: 1