Charge-transfer correction for improved time-dependent local density approximation excited-state potential energy curves: Analysis within the two-level model with illustration for H2 and LiH

2000 ◽  
Vol 113 (17) ◽  
pp. 7062-7071 ◽  
Author(s):  
Mark E. Casida ◽  
Fabien Gutierrez ◽  
Jingang Guan ◽  
Florent-Xavier Gadea ◽  
Dennis Salahub ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Potential Energy ◽  
Local Density Approximation ◽  
Local Density ◽  
Time Dependent ◽  
Density Approximation ◽  
State Potential ◽  
Level Model ◽  
Two Level Model

Dramatic changes in the excited-state behaviour of the green fluorescent protein chromophore by a strong π-donating group through significantly lowering the excited-state potential energy surface with photoinduced intramolecular charge transfer

2020 ◽  
Vol 22 (4) ◽  
pp. 2424-2428
Author(s):  
Yi-Hui Chen ◽  
Robert Sung ◽  
Kuangsen Sung
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Green Fluorescent Protein ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Fluorescent Protein ◽  
Intramolecular Charge Transfer ◽  
State Potential ◽  
Green Fluorescent

A strong π-donating group like p-NMe2 significantly lowers the S1 excited-state potential energy surface of green fluorescent protein chromophore by photoinduced intramolecular charge transfer, dramatically changing its excited-state behavior.

CHEMISORPTION OF O2 AND CO ON COPPER CLUSTERS

1996 ◽  
Vol 03 (01) ◽  
pp. 687-693 ◽  
Author(s):  
HENRIK GRÖNBECK ◽  
ARNE ROSÉN
Keyword(s):  
Charge Transfer ◽  
Local Density Approximation ◽  
Size Dependence ◽  
Local Density ◽  
Wave Functions ◽  
Density Approximation ◽  
Copper Clusters ◽  
Self Consistent ◽  
Stable Product ◽  
Transfer Mechanisms

The initial chemisorption of O 2 and CO on small copper clusters in the range from six to nine atoms has been investigated using a self-consistent jellium description of the clusters. The calculations were performed within the local-density approximation expanding the wave functions in a linear combination of atomic and spherical jellium orbitals. The results indicate a strong size dependence in the chemisorption energies. O 2 was found to be most strongly bound to the Cu 9 cluster while COCu 6 was the most stable product in the case of CO chemisorption. The observations are consistent with experiments and the underlying reasons were traced to differences in cluster-adsorbate hybridization and charge-transfer mechanisms.

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