A gas phase ab initio excited state geometry optimization study of thymine, cytosine and uracil

1999 ◽  
Vol 240 (3) ◽  
pp. 319-329 ◽  
Author(s):  
M.K Shukla ◽  
P.C Mishra
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Gas Phase ◽  
Geometry Optimization ◽  
Optimization Study ◽  
Excited State Geometry Optimization

A Model Glycosidic Linkage: An ab Initio Geometry Optimization Study of 2-Cyclohexoxytetrahydropyran

1995 ◽  
Vol 99 (33) ◽  
pp. 12686-12692 ◽  
Author(s):  
Michael Odelius ◽  
Aatto Laaksonen ◽  
Goeran Widmalm
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Glycosidic Linkage ◽  
Optimization Study

Intramolecular vibrational redistribution in the non-radiative excited state decay of uracil in the gas phase: an ab initio molecular dynamics study

2015 ◽  
Vol 17 (17) ◽  
pp. 11615-11626 ◽  
Author(s):  
Philippe Carbonniere ◽  
Claude Pouchan ◽  
Roberto Improta
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Ab Initio ◽  
Gas Phase ◽  
Ground State ◽  
Md Simulations ◽  
Ab Initio Molecular Dynamics ◽  
State Decay ◽  
State Recovery

MD simulations provide the first atomistic insights into the IVR processes of photoexcited uracil soon after ground state recovery.

Ab initio MO study of protonation of carbamic acid, methyl carbamate and methyl N-methylcarbamate

1988 ◽  
Vol 53 (6) ◽  
pp. 1141-1148 ◽  
Author(s):  
Milan Remko
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Correlation Energy ◽  
Geometry Optimization ◽  
Carbamic Acid ◽  
Proton Affinities ◽  
Acid Methyl ◽  
Methyl Derivatives ◽  
Moller Plesset ◽  
Complete Geometry Optimization

The ab initio SCF method was applied to the protonation of the carbonyl group in carbamic acid and its methyl derivatives, viz. methyl carbamate and methyl N-methylcarbamate. Complete geometry optimization was accomplished for these compounds and their protonated species using the MINI-1, 3-21 G, and 6-31 G* bases and the proton affinities were calculated at the MINI-1, 3-21 G, 6-31 G*, and 6-31 G** levels. 2nd and 3rd order Moller-Plesset perturbation calculations were also performed for examining the effect of the correlation energy on the calculated protonation energies. The carbonyl protonation energies were found to increase in order carbamic acid < methyl carbamate < methyl N-methylcarbamate. The absolute values of calculated gas phase proton affinities depend on the basis used and way of evaluating the correlation energy. The results are discussed with respect to the theoretical proton affinities of structurally related amides and to related available theoretical gas phase proton affinities.

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