Subject: Electronic spectra of molecules and supermolecules

From: Arvydas Tamulis <[email-masked]>
Date: Wed, 20 May 1998 20:02:48 +0200 (CEST)

Dear Netters,

At the present time I am investigating by ab initio quantum
chemical computational methods several my designed unimolecular molecular
computing devices which consist from electron donor and electron acceptor
molecules:

         TTF (or Carbazole) 
                       \
                        \
                      Benzene---Fullerene C60
                     /
                    /
1,4-phenylenediamine

and

           TTF (or Carbazole)
                    \
                     \
                    C60---EA2
                    /
                   /
                 ED2

Where ED2 is another one electron donor molecule - different from TTF or
Carbazole and EA2 is a weak electon acceptor molecule (EA2) in
comparison to C60 fullerene molecule. 
ED2 can be TTF analog molecule, Carbazole, Dibromcarbazole,
1,4-phenylenediamine, N,N,N',N'-tetramethyl-1,4-phenylenediamine,
or something else electron donor molecule.
EA2 can be Benzene, 1,2,4,5-tetracynao-benzene, etc.

I am designing molecular devices from C60 by the opening double bond
between two hexagonal rings. Experimentaly it was done by F. Wudl et al
and described in "Chemistry and Physics of Fulleroids and
Methanofullerenes" in the book "The Ghemistry and Physics of Fullerenes 10
(and 5) Years Later, ed. Wanda Andreoni, NATO ASI Series, Series E:
Applied Sciences - vol.316, 1966 Kluwer Academic Publishers, p.p.257-265.

My questin to you is maybe you can advise me how it is better 
to choose in Gaussian 94 the keyword options for the calculation 
of electronic spectra of above electron donor and acceptor molecules,
diades consisting: ED-bridge-EA, and all the molecular devices. 
Do it is possible to reoptimise the geometry of molecular devices in the
excited states?

Thanking your in advance.

Attached please find summary of our recent and current research in Word
7.0 for Windows 95 format.
 
 With best regards.
     Yours sincerely, Arvydas Tamulis