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).

scholarly journals Design of carborane molecular architectures with electronic structure computations: From endohedral and polyradical systems to multidimensional networks

2009 ◽  
Vol 81 (4) ◽  
pp. 719-729 ◽  
Author(s):  
Josep M. Oliva ◽  
Douglas J. Klein ◽  
Paul von Ragué Schleyer ◽  
Luis Serrano-Andrés
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical ◽  
Triplet States ◽  
Triplet Energy ◽  
Self Assembling ◽  
Energy Gaps ◽  
Molecular Architectures ◽  
High Level ◽  
Quantum Chemical Computations ◽  
Structure Properties

The 12 cage-anchoring points of the very stable icosahedral ortho-, meta-, and para-carborane allow the design of multidimensional architectures provided new self-assembling routes are devised. We provide bases for constructing carborane molecular architectures through high-level quantum chemical computations. We consider ejection mechanisms for the inner atom/ion in endohedral carborane complexes, singlet-triplet energy gaps in carborane biradicals, as well as geometry reorganization in carborane neutral and dianionic triplet states. These features, explored in monomers, are starting points for the design of molecular architectures based on electronic structure properties of carborane assemblies.

Ab initio investigation of the ground and excited states of RuO+,0,− and their reaction with water

2020 ◽  
Vol 22 (28) ◽  
pp. 16072-16079 ◽  
Author(s):  
Isuru R. Ariyarathna ◽  
Nuno M. S. Almeida ◽  
Evangelos Miliordos
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Excited States ◽  
Quantum Chemical ◽  
Electronic States ◽  
Reaction With Water ◽  
High Level

High-level quantum chemical calculations reveal the electronic structure of low-lying electronic states of RuO0,±, and that the anion can activate the OH bond of water more readily.

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

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.

Molecular electronic structure of subphthalocyanine macrocycles

2000 ◽  
Vol 04 (06) ◽  
pp. 611-620 ◽  
Author(s):  
V. R. FERRO ◽  
L. A. POVEDA ◽  
R. H. GONZÁLEZ-JONTE ◽  
J. M. GARCIA DE LA VEGA ◽  
T. TORRES ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Central Region ◽  
Quantum Chemical ◽  
Theoretical Calculations ◽  
Molecular Electronic ◽  
X Ray ◽  
Compositional Changes ◽  
Molecular Electronic Structure ◽  
Semiempirical Mndo

Quantum chemical calculations at semiempirical (MNDO methods) and ab initio (6-31G and STO-3G basis ses) levels have been performed on boron(III) subphthalocyanines 1-10. Theoretical calculations predict a cone-shaped structure for these compounds independently of the kind of peripheral substitution and even of compositional changes in the central region of the macrocycle (for example, substitution of the boron atom by two hydrogens). The theoretical calculations are in excellent agreement with previous X-ray determinations.

Ab Initio Calculations of Infrared Absorption Cross Sections of CO2 Gas

2008 ◽  
Author(s):  
Zhi Liang ◽  
Hai-Lung Tsai
Keyword(s):  
Ab Initio ◽  
Cross Sections ◽  
Infrared Absorption ◽  
High Pressures ◽  
Vibrational Energy ◽  
Dipole Moments ◽  
Golden Rule ◽  
Absorption Cross ◽  
Transition Dipole ◽  
Co2 Gas

An ab initio model is used to determine the infrared absorption cross sections of CO2 gas as a function of laser wavelength. The intra-molecular potential energy and electric dipole moment of the CO2 molecule as a function of molecular nuclear configurations are obtained by solving the Kohn-Sham (KS) equation. The rotational constants at different vibrational levels, the vibrational energy eigen values and transition dipole moments are determined by solving the pure vibrational Schro¨dinger equation. Using the Fermi’s Golden Rule and all the calculated ab initio results, the absorption cross sections of CO2 gas at room temperature and one atmosphere pressure are obtained. The calculated results have a good agreement with experimental results. Based on the calculated ab initio results, the infrared absorption cross sections of CO2 gas at higher pressures are calculated. The absorption spectra at high pressures are found to be much smoother due to the overlaps between neighboring absorption line shapes.

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