Structure of acetyl chloride molecule isotopomers CH3COCl and CD3COCl in the ground and lowest excited singlet and triplet electronic states: a quantum mechanical study

2005 ◽  
Vol 54 (1) ◽  
pp. 62-70 ◽  
Author(s):  
A. V. Kudich ◽  
V. A. Bataev ◽  
I. A. Godunov
Keyword(s):  
Acetyl Chloride ◽  
Electronic States ◽  
Quantum Mechanical ◽  
Excited Singlet ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
Chloride Molecule

scholarly journals Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution

2017 ◽  
Vol 16 (9) ◽  
pp. 1415-1423 ◽  
Author(s):  
L. Martinez-Fernandez ◽  
T. Fahleson ◽  
P. Norman ◽  
F. Santoro ◽  
S. Coriani ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Magnetic Circular Dichroism ◽  
Electronic States ◽  
Photon Absorption ◽  
Quantum Mechanical ◽  
Mechanical Study ◽  
Td Dft ◽  
Quantum Mechanical Study ◽  
Circular Dichroïsm ◽  
Magnetic Circular Dichroism Spectra

The excited electronic states of thiouracils, the analogues of uracil where the carbonyl oxygens are substituted by sulphur atoms, have been investigated by computing the magnetic circular dichroism (MCD) and one-photon absorption (OPA) spectra at the TD-DFT level of theory.

Scaled quantum mechanical study of 2,6-difluorophenol: a fluorine-containing weak hydrogen-bonded system

1997 ◽  
Vol 269 (5-6) ◽  
pp. 393-400 ◽  
Author(s):  
István Macsári ◽  
Vladiszlav Izvekov ◽  
Attila Kovács
Keyword(s):  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
Hydrogen Bonded

Catalytic isomerization of 1-pentene to cis-2-pentene over zeolites: A quantum mechanical study

2007 ◽  
Vol 106 (2-3) ◽  
pp. 394-398 ◽  
Author(s):  
Yu-Hua Guo ◽  
Min Pu ◽  
Hua-Feng Li ◽  
Ling-Yan Liu ◽  
Biao-Hua Chen
Keyword(s):  
Quantum Mechanical ◽  
Catalytic Isomerization ◽  
Mechanical Study ◽  
Quantum Mechanical Study

A quantum mechanical study of bioactive 3-chloro-2,5-dihydroxybenzyl alcohol through substitutions

2011 ◽  
Vol 130 (4-6) ◽  
pp. 965-979 ◽  
Author(s):  
Anoja Pushpamali Wickrama Arachchilage ◽  
Yong Wang ◽  
Feng Wang
Keyword(s):  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study
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