Dynamics and spectroscopy of CH2OO excited electronic states

2016 ◽  
Vol 18 (16) ◽  
pp. 10941-10946 ◽  
Author(s):  
Jaroslaw Kalinowski ◽  
Elizabeth S. Foreman ◽  
Kara M. Kapnas ◽  
Craig Murray ◽  
Markku Räsänen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Electronic Excitation ◽  
Electronic States ◽  
Excited Electronic States ◽  
High Level

Ab initio molecular dynamics with a high level of theory is used to explore the fate of a Criegee intermediate after an initial electronic excitation. Results are confronted with experiments.

Ground and Excited Electronic Structure Analysis of XM4 (X = N, P and M = Li, Na) and their Anions

2021 ◽  
Author(s):  
Isuru R Ariyarathna
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Structure Analysis ◽  
Electronic States ◽  
Coupled Cluster ◽  
Ab Initio Methods ◽  
Excited Electronic States ◽  
Electron Propagator ◽  
High Level

High-level coupled-cluster, electron propagator, and multi-reference ab initio methods are employed to study ground and excited electronic states of XM4 (X = N, P and M = Li, Na) series....

scholarly journals Ab Initio Study of Ground-state CS Photodissociation via Highly Excited Electronic States

2019 ◽  
Vol 882 (2) ◽  
pp. 86 ◽  
Author(s):  
Zhongxing Xu ◽  
Nan Luo ◽  
S. R. Federman ◽  
William M. Jackson ◽  
Cheuk-Yiu Ng ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Electronic States ◽  
Ab Initio Study ◽  
Excited Electronic States

The cubyl cation rearrangements

2016 ◽  
Vol 52 (16) ◽  
pp. 3403-3405 ◽  
Author(s):  
Said Jalife ◽  
Sukanta Mondal ◽  
Jose Luis Cabellos ◽  
Gerardo Martinez-Guajardo ◽  
Maria A. Fernandez-Herrera ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Dynamics Simulations ◽  
High Level

Born–Oppenheimer molecular dynamics simulations and high-level ab initio computations predict that the cage-opening rearrangement of the cubyl cation to the 7H+-pentalenyl cation is feasible in the gas phase.

Classical versus ab initio structural relaxation: electronic excitations and optical properties of Ge nanocrystals embedded in a SiC matrix

2004 ◽  
Vol 832 ◽  
Author(s):  
Giancarlo Cappellini ◽  
H.-Ch. Weissker ◽  
D. De Salvator ◽  
J. Furthmüller ◽  
F. Bechstedt ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Optical Properties ◽  
Ab Initio ◽  
First Principles ◽  
Electronic Excitation ◽  
First Principle ◽  
Electronic Excitations ◽  
Combined Method ◽  
Classical Molecular Dynamics ◽  
Ge Nanocrystals

ABSTRACTWe discuss and test a combined method to efficiently perform ground- and excited-state calculations for relaxed structures using both a quantum first-principles approach and a classical molecular-dynamics scheme. We apply this method to calculate the ground state, the optical properties, and the electronic excitations of Ge nanoparticles embedded in a cubic SiC matrix. Classical molecular dynamics is used to relax the large-supercell system. First-principles quantum techniques are then used to calculate the electronic structure and, in turn, the electronic excitation and optical properties. The proposed procedure is tested with data resulting from a full first-principles scheme. The agreement is quantitatively discussed between the results after the two computational paths with respect to the structure, the optical properties, and the electronic excitations. The combined method is shown to be applicable to embedded nanocrystals in large simulation cells for which the first-principle treatment of the ionic relaxation is presently out of reach, whereas the electronic, optical and excitation properties can already be obtained ab initio. The errors incurred from the relaxed structure are found to be non-negligible but controllable.

Structure and vibrations of the CF3NO molecule in the ground and lowest excited electronic states: A test of ab initio methods

2004 ◽  
Vol 100 (4) ◽  
pp. 509-518 ◽  
Author(s):  
Eugeniy K. Dolgov ◽  
Vadim A. Bataev ◽  
Vladimir I. Pupyshev ◽  
Igor A. Godunov
Keyword(s):  
Ab Initio ◽  
Electronic States ◽  
Ab Initio Methods ◽  
Excited Electronic States
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