Configuration interaction and organic reactivity. III. Sigmatropic reactions and ionic rearrangements

1973 ◽  
Vol 95 (4) ◽  
pp. 1206-1214 ◽  
Author(s):  
Nicolaos D. Epiotis
Keyword(s):  
Configuration Interaction ◽  
Organic Reactivity

MNDO CI study of the photoisomerization of pentadieniminium

1990 ◽  
Vol 55 (12) ◽  
pp. 2874-2879 ◽  
Author(s):  
Peter Ertl
Keyword(s):  
Schiff Base ◽  
Double Bond ◽  
Configuration Interaction ◽  
Mndo Method ◽  
Double Bonds

Photoisomerization mechanism in model retinal-like protonated Schiff base pentadieniminium was investigated by using MNDO method with configuration interaction. Isomerizations around various double bonds were studied and twisted biradical geometries in S0 and S1 states were optimized. Photoisomerization proceeds exclusively around the central double bond where the twisted S1 state is strongly stabilized and the S0-S1 gap is minimal.

The Importance of Photodissociative Trichloromethanol for Atmospheric Chemistry

2003 ◽  
Vol 68 (12) ◽  
pp. 2297-2308 ◽  
Author(s):  
Max Mühlhäuser ◽  
Melanie Schnell ◽  
Sigrid D. Peyerimhoff
Keyword(s):  
Energy Range ◽  
Excited States ◽  
Atmospheric Chemistry ◽  
Configuration Interaction ◽  
Configuration Interaction Calculations

Multireference configuration interaction calculations are carried out for ground and excited states of trichloromethanol to investigate two important photofragmentation processes relevant to atmospheric chemistry. For CCl3OH five low-lying excited states in the energy range between 6.1 and 7.1 eV are found to be highly repulsive for C-Cl elongation leading to Cl2COH (X2A') and Cl (X2P). Photodissociation along C-O cleavage resulting in Cl3C (X2A') and OH (X2Π) has to overcome a barrier of about 0.8 eV (13A'', 11A'') and 1.2 eV (13A') because the low-lying excited states 11A'', 13A' and 13A'' become repulsive only after elongating the C-O bond by about 0.3 Å.

Erratum: Pseudospectral full configuration interaction [J. Chem. Phys. 97, 1876 (1992)]

1993 ◽  
Vol 99 (5) ◽  
pp. 4238-4238 ◽  
Author(s):  
Todd J. Martinez ◽  
Aseem Mehta ◽  
Emily A. Carter
Keyword(s):  
Configuration Interaction ◽  
Chem Phys ◽  
Full Configuration Interaction
Sign in / Sign up

Export Citation Format

Share Document