On the theoretical investigation of vibronic spectra of ethylene by ab initio calculations of the Franck–Condon factors

1996 ◽  
Vol 105 (20) ◽  
pp. 9007-9020 ◽  
Author(s):  
Alexander M. Mebel ◽  
Yit‐Tsong Chen ◽  
Sheng‐Hsien Lin
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Theoretical Investigation ◽  
Vibronic Spectra ◽  
Condon Factors ◽  
Franck Condon

π-π∗ vibronic spectrum of ethylene from ab initio calculations of the Franck-Condon factors

1996 ◽  
Vol 258 (1-2) ◽  
pp. 53-62 ◽  
Author(s):  
Alexander M. Mebel ◽  
Yit-Tsong Chen ◽  
Sheng-Hsien Lin
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibronic Spectrum ◽  
Condon Factors ◽  
Franck Condon

Ligand field fine-tuning on the modulation of the magnetic properties and relaxation dynamics of dysprosium(iii) single-ion magnets (SIMs): synthesis, structure, magnetism and ab initio calculations

2017 ◽  
Vol 5 (6) ◽  
pp. 1369-1382 ◽  
Author(s):  
Sheng Zhang ◽  
Haipeng Wu ◽  
Lin Sun ◽  
Hongshan Ke ◽  
Sanping Chen ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Theoretical Investigation ◽  
Fine Tuning ◽  
Ligand Field ◽  
Relaxation Dynamics ◽  
Controllable Synthesis

For dysprosium(iii) single-ion magnets (SIMs), it is crucial to explore their controllable synthesis and conduct a systematic theoretical investigation.

Rate Constants Deduced by Ab-Initio Calculations for Decomposition Reactions of CH3OCH2, C4H9OCH2 and C4H8OCH3 Radicals

2001 ◽  
Vol 215 (8) ◽  
Author(s):  
A. van der Loos ◽  
J. Vandooren ◽  
P.J. van Tiggelen ◽  
D. Peeters
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Theoretical Investigation ◽  
Rate Constants ◽  
Decomposition Reactions

The importance of thermal decompositions during the oxidation of methyl tertbutyl ether (MTBE) has motivated a theoretical investigation of reactions: C

Ab initio calculations on low-lying electronic states of SnCl2−and Franck–Condon simulation of its photodetachment spectrum

2008 ◽  
Vol 10 (6) ◽  
pp. 834-843 ◽  
Author(s):  
Edmond P. F. Lee ◽  
John M. Dyke ◽  
Daniel K. W. Mok ◽  
Wan-ki Chow ◽  
Foo-tim Chau
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic States ◽  
Franck Condon ◽  
Photodetachment Spectrum
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