MSINDO-sCIS: A New Method for the Calculation of Excited States of Large Molecules

2011 ◽  
Vol 7 (11) ◽  
pp. 3675-3685 ◽  
Author(s):  
Immanuel Gadaczek ◽  
Katharina Krause ◽  
Kim Julia Hintze ◽  
Thomas Bredow
Keyword(s):  
Excited States ◽  
New Method ◽  
Large Molecules

Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules

2005 ◽  
Vol 105 (11) ◽  
pp. 4009-4037 ◽  
Author(s):  
Andreas Dreuw ◽  
Martin Head-Gordon
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Ab Initio Methods ◽  
Large Molecules

Thermostable sites of palladium phthalocyanine in Shpol'skii matrices of mixed solvents

1984 ◽  
Vol 62 (11) ◽  
pp. 2264-2272 ◽  
Author(s):  
Wen-Hsiung Chen ◽  
Klaus E. Rieckhoff ◽  
Eva-Maria Voigt
Keyword(s):  
Excited States ◽  
Mixed Solvent ◽  
Mixed Solvents ◽  
Dipolar Interaction ◽  
Site Formation ◽  
Effective Mechanism ◽  
Large Molecules ◽  
Clear Guideline ◽  
Vibrational Features ◽  
Insight Into

A study was made of the effects of three different mixed solvent Shpol'skii matrices at 4.2 K on site formation and on vibronic progressions of palladium phthalocyanine. It is found that only a limited number of thermostable sites are formed and these sites are common to all three matrices, but vary in their statistical weights. However, in all solvents the statistical weights of the first few most important sites are similar, with the predominant site at least eight or nine times stronger than the next. As well, the vibrational features of both the ground state and the first excited states of a few of the most populated sites examined are practically the same for the different mixed solvents. The absence of any significant differences in site splitting implies the absence of any dipolar interaction effects on these splittings.The above findings provide a better insight into the interaction between phthalocyanine, intermediate solvent, and basic solvent (n-octane) in the three-component solutions and give a clear guideline for choosing convenient solvents and for using Shpol'skii matrices as a simple effective mechanism for producing quasi-line vibronic spectra of phthalocyanines and other related large molecules insoluble in the alkanes.

Vibrational relaxation in the excited states of large molecules

1975 ◽  
Vol 34 (1) ◽  
pp. 153-155 ◽  
Author(s):  
E.S. Medvedev ◽  
V.I. Osherov ◽  
V.M. Pschenichnikov
Keyword(s):  
Excited States ◽  
Vibrational Relaxation ◽  
Large Molecules

CASSCF Calculations for Excited States of Large Molecules: Choosing when to use the RASSCF, ONIOM and MMVB Approximations

2007 ◽  
Author(s):  
Michael J. Bearpark ◽  
Francois Ogliaro ◽  
Thom Vreven ◽  
Martial Boggio-Pasqua ◽  
Michael J. Frisch ◽  
...  
Keyword(s):  
Excited States ◽  
Large Molecules

A new method for determining excited states of quantum systems

1993 ◽  
Vol 15 (2-3) ◽  
pp. 269-277 ◽  
Author(s):  
G. Grosso ◽  
L. Martinelli ◽  
G. Pastori Parravicini
Keyword(s):  
Excited States ◽  
Quantum Systems ◽  
New Method

The effective group potential, a new method for the study of spectrum in large molecules: Tests and perspectives

2002 ◽  
Vol 116 (12) ◽  
pp. 4829 ◽  
Author(s):  
Jean-Louis Heully ◽  
Romuald Poteau ◽  
Sandra Berasaluce ◽  
Fabienne Alary
Keyword(s):  
New Method ◽  
Large Molecules ◽  
Effective Group
Sign in / Sign up

Export Citation Format

Share Document