The Low-Lying Electronic States of NO2: Potential Energy and Dipole Surfaces, Bound States, and Electronic Absorption Spectrum.

The Journal of Physical Chemistry. a
Steve Alexandre NdenguéDavid Osborn

Abstract

Nitrogen dioxide, NO2, is a free radical composed of the two most abundant elements in Earth's atmosphere, nitrogen and oxygen, and is relevant to atmospheric and combustion chemistry. The electronic structure of even its lowest-lying states is remarkably complex, with various conical intersections and Renner-Teller pairings, giving rise to complex and perturbed vibronic states. Here we report some analysis of the 18 molecular states of doublet spin-multiplicity formed by combining ground-state N(4Su) and O(3Pg) atoms. Three-dimensional potential energy surfaces were fit at the MRCI(Q)-F12/VTZ-F12 level, describing the lowest four (X̃, Ã, B̃, and C̃) electronic states. A properties-based diabatization procedure was applied to accommodate the intersections, producing energies in a quasidiabatic representation and yielding couplings that were also fit into surfaces. The low-lying vibrational levels on the ground X̃ state were computed and compared with experimental measurements. Compared to experiment, the lowest 125 calculated vibrational levels (up to 8500 cm-1 above the zero-point energy) have a root-mean-squared error of 16.5 cm-1. In addition, dipole moments for each of the lowest four electronic states-and the transition di...Continue Reading

References

Feb 17, 2007·The Journal of Chemical Physics·M V IvanovR Schinke
Jun 29, 2010·The Science of the Total Environment·Kinga SkalskaStanislaw Ledakowicz
Sep 8, 2011·The Journal of Chemical Physics·Richard DawesHua Guo
Sep 27, 2012·The Journal of Physical Chemistry. a·Steve Alexandre NdenguéRémy Jost
Nov 21, 2012·The Journal of Physical Chemistry. a·Steve Alexandre NdenguéRémy Jost
Dec 13, 2012·The Journal of Chemical Physics·Beau J BarkerRichard Dawes
Aug 10, 2013·The Journal of Chemical Physics·Bin Jiang, Hua Guo
Dec 3, 2013·The Journal of Chemical Physics·Richard DawesHua Guo
Oct 10, 2014·The Journal of Chemical Physics·Kousik SamantaJoseph E Subotnik
Dec 4, 2014·Journal of the American Chemical Society·Richard DawesHua Guo
Jan 3, 2016·The Journal of Chemical Physics·Saikat MukherjeeSatrajit Adhikari
May 18, 2017·Physical Chemistry Chemical Physics : PCCP·Danilo S BrambilaOlga Smirnova
Jul 25, 2018·The Journal of Chemical Physics·Andres TehlarHans Jakob Wörner
Oct 8, 2018·The Journal of Chemical Physics·Michael C McCarthyRichard Dawes

❮ Previous
Next ❯

Citations

Oct 23, 2021·The Journal of Physical Chemistry. a·Juan Soto, Manuel Algarra

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.