Ab initio quantum–chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth’s atmosphere

2016 ◽  
Vol 145 (24) ◽  
pp. 244304 ◽  
Author(s):  
Sebastian P. Sitkiewicz ◽  
Josep M. Oliva ◽  
Juan Z. Dávalos ◽  
Rafael Notario ◽  
Alfonso Saiz–Lopez ◽  
...  
Keyword(s):  
Ab Initio ◽  
Quantum Chemical ◽  
Electronic States ◽  
Earth’S Atmosphere ◽  
Earth's Atmosphere ◽  
Quantum Chemical Computations

scholarly journals Ab initio quantum-chemical computations of the absorption cross sections of HgX2 and HgXY (X, Y = Cl, Br, and I): molecules of interest in the Earth's atmosphere

2019 ◽  
Vol 21 (1) ◽  
pp. 455-467 ◽  
Author(s):  
Sebastian P. Sitkiewicz ◽  
Daniel Rivero ◽  
Josep M. Oliva-Enrich ◽  
Alfonso Saiz-Lopez ◽  
Daniel Roca-Sanjuán
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Cross Sections ◽  
Quantum Chemical ◽  
Electronic States ◽  
Absorption Cross ◽  
Spectrum Range ◽  
Mercury Halides ◽  
Quantum Chemical Computations ◽  
Structure Properties

The electronic-structure properties of the low-lying electronic states and the absorption cross sections of mercury halides have been determined within the UV-vis spectrum range (170 nm ≤ λphoton ≤ 600 nm).

Excitons in poly(para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations

2016 ◽  
Vol 18 (4) ◽  
pp. 2548-2563 ◽  
Author(s):  
Stefanie A. Mewes ◽  
Jan-Michael Mewes ◽  
Andreas Dreuw ◽  
Felix Plasser
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Phenylene Vinylene ◽  
High Level ◽  
Quantum Chemical Computations

Exciton analyses of high-level quantum-chemical computations for poly(paraphenylene vinylene) reveal the nature of the excitonic bands in PPV oligomers.

scholarly journals Theoretical Simulation of the Zeke Spectra of Naphthalene From Single Vibronic Levels of S1

1999 ◽  
Vol 19 (1-4) ◽  
pp. 105-108 ◽  
Author(s):  
Fabrizia Negri ◽  
Marek Z. Zgierski
Keyword(s):  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Ground State ◽  
Quantum Chemical ◽  
Electronic States ◽  
Perturbative Expansion ◽  
Molecular Structures ◽  
Theoretical Simulation ◽  
Vibronic States ◽  
Semi Empirical

We present the simulations and analysis of the two-color ZEKE spectra of naphthalene, performed with the help of quantum chemical calculations of molecular parameters followed by the modelling of vibronic intensities. Ab initio and semi-empirical calculations were carried out to obtain molecular structures of neutral and ionic naphthalene, and vibronic perturbations that couple the electronic states. It is shown that the intensities, simulated with a model based on the perturbative expansion of vibronic states, nicely reproduce the observed spectra and contribute to reassign some of the ground state frequencies of naphthalene cation.

Ab initio and DFT analysis of the low-lying electronic states of metal dihalides: quantum chemical calculations on the neutral BrMCl (M = Cu, Ag, Au)

2013 ◽  
Vol 15 (25) ◽  
pp. 10151
Author(s):  
Michiko Atsumi ◽  
Roland Lindh ◽  
Leticia González ◽  
Christophe Gourlaouen ◽  
Chantal Daniel
Keyword(s):  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Electronic States ◽  
Ab Initio And Dft

scholarly journals Ab initio study of the electronic spectrum of BeO

1999 ◽  
Vol 64 (12) ◽  
pp. 721-735 ◽  
Author(s):  
Ivana Adamovic ◽  
Maja Parac ◽  
Michael Hanrath ◽  
Miljenko Peric
Keyword(s):  
Energy Range ◽  
Ab Initio ◽  
Electronic Spectrum ◽  
Quantum Chemical ◽  
Electronic States ◽  
Vibrational Structure ◽  
Ab Initio Method ◽  
Ab Initio Study

Low-lying singlet and triplet electronic states of the BeO molecule are calculated by means of the quantum chemical ab initio method. It was found that all states in the energy range from 0 to 50000 cm-1 are of valence character. Particular attention was paid to the investigation of the dissociative behavior of the states considered. The vibrational structure of the A 1P ? X1S and B 1S+ ? X1S+ spectral systems was calculated.

scholarly journals Use of the group theory for classification of electronic states of acetylene

2003 ◽  
Vol 68 (4-5) ◽  
pp. 363-381
Author(s):  
Stanka Jerosimic ◽  
Miljenko Peric
Keyword(s):  
Group Theory ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Spectrum ◽  
Quantum Chemical ◽  
Electronic States ◽  
Global Structure ◽  
Acetylene Molecule

The electronic states of the acetylene molecule are classified employing the group theory combined with the use of the Walsh diagrams and some elementary quantum chemical considerations. The results of this analysis are compared with those obtained by explicit ab initio calculations. It is shown that the global structure of the electronic spectrum can be reproduced/predicted without carrying out detailed ab initio calculations. .

Sign in / Sign up

Export Citation Format

Share Document