scholarly journals Theoretical Studies of Steric Effects on Intraligand Electron Delocalization: Implications for the Temporal Evolution of MLCT Excited States

1998 ◽  
Vol 102 (19) ◽  
pp. 3382-3397 ◽  
Author(s):  
Niels H. Damrauer ◽  
Brandon T. Weldon ◽  
James K. McCusker
Keyword(s):  
Excited States ◽  
Temporal Evolution ◽  
Electron Delocalization ◽  
Steric Effects ◽  
Theoretical Studies

Theoretical studies on electron delocalization in diaminoguanidine

2006 ◽  
Vol 27 (3) ◽  
pp. 334-343 ◽  
Author(s):  
Prasad V. Bharatam ◽  
Pansy Iqbal
Keyword(s):  
Electron Delocalization ◽  
Theoretical Studies

Theoretical Studies of Collision-induced Energy Transfer in Electronically Excited States

1990 ◽  
Vol 94 (11) ◽  
pp. 1253-1262 ◽  
Author(s):  
M. H. Alexander ◽  
A. Berning ◽  
A. Degli Esposti ◽  
A. Joerg ◽  
A. Kliesch ◽  
...  
Keyword(s):  
Energy Transfer ◽  
Excited States ◽  
Theoretical Studies ◽  
Electronically Excited States ◽  
Electronically Excited

scholarly journals Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds

2011 ◽  
Vol 13 (46) ◽  
pp. 20690 ◽  
Author(s):  
Ferran Feixas ◽  
Jelle Vandenbussche ◽  
Patrick Bultinck ◽  
Eduard Matito ◽  
Miquel Solà
Keyword(s):  
Organic Compounds ◽  
Excited States ◽  
Electron Delocalization

Theoretical Studies of the Excited States and Intra-ionic Charge Transfer of O-3

1996 ◽  
Vol 12 (02) ◽  
pp. 97-101
Author(s):  
Cao Ze-Xing ◽  
◽  
Huang Hong-Xin ◽  
Tian An-Min
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Theoretical Studies ◽  
Ionic Charge

scholarly journals Shannon, Rényi, Tsallis Entropies and Onicescu Information Energy for Low-Lying Singly Excited States of Helium

Atoms ◽  
2019 ◽  
Vol 7 (3) ◽  
pp. 70 ◽  
Author(s):  
Jen-Hao Ou ◽  
Yew Kam Ho
Keyword(s):  
Excited States ◽  
Shannon Entropy ◽  
Electronic Structures ◽  
Tsallis Entropy ◽  
Renyi Entropy ◽  
Rényi Entropy ◽  
Electron Delocalization ◽  
Information Theoretic ◽  
Molecular Systems ◽  
Information Energy

Knowledge of the electronic structures of atomic and molecular systems deepens our understanding of the desired system. In particular, several information-theoretic quantities, such as Shannon entropy, have been applied to quantify the extent of electron delocalization for the ground state of various systems. To explore excited states, we calculated Shannon entropy and two of its one-parameter generalizations, Rényi entropy of order α and Tsallis entropy of order α , and Onicescu Information Energy of order α for four low-lying singly excited states (1s2s 1 S e , 1s2s 3 S e , 1s3s 1 S e , and 1s3s 3 S e states) of helium. This paper compares the behavior of these three quantities of order 0.5 to 9 for the ground and four excited states. We found that, generally, a higher excited state had a larger Rényi entropy, larger Tsallis entropy, and smaller Onicescu information energy. However, this trend was not definite and the singlet–triplet reversal occurred for Rényi entropy, Tsallis entropy and Onicescu information energy at a certain range of order α .

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