NDLI: A study of the structure of high-energy states of nitrogen trioxide and the (NO)$_{2}$ dimer: DFT calculations within the symmetrized Kohn-Sham formalism

Content Provider	SpringerLink
Author	Zakharov, I. I.
Copyright Year	2011
Abstract	The electronic structure, geometry, and thermodynamic parameters of the high-energy states of NO$_{3}$ and the (NO)$_{2}$ dimer are calculated at the DFT B3LYP/6–311++G(3df) level within the symmetrized Kohn-Sham formalism. The results of the DFT calculation of the excited states of NO$_{3}$ well agree with the experimental data and precise ab initio calculations. The reactivity of high-energy nitrogen trioxide in the activation of molecular nitrogen and nitrogen protoxide is analyzed. The assumption is substantiated that the Karavaev effect (gain of nitrogen oxides in an air mixture with nitric acid vapors) is due to the photochemical activation of molecular nitrogen in the presence of an NO$_{3}$ high-energy state as a decomposition product of nitric acid.
Starting Page	445
Ending Page	453
Page Count	9
File Format	PDF
ISSN	00224766
Journal	Journal of Structural Chemistry
Volume Number	52
Issue Number	3
e-ISSN	15738779
Language	English
Publisher	SP MAIK Nauka/Interperiodica
Publisher Date	2011-07-29
Publisher Place	Dordrecht
Access Restriction	Subscribed
Subject Keyword	quantum chemical calculations density functional theory (DFT) high-energy states NO$_{3}$ and (NO)$_{2}$ molecular structure and reactivity activation of N$_{2}$ and N$_{2}$O Atomic/Molecular Structure and Spectra Atomic, Molecular, Optical and Plasma Physics Solid State Physics Physical Chemistry Inorganic Chemistry
Content Type	Text
Resource Type	Article
Subject	Materials Chemistry Inorganic Chemistry Physical and Theoretical Chemistry

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Libarray of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

DFT calculations with the symmetrized kohn–sham formalism for the electronic structure of the high-energy states of nitrogen dioxide

DFT quantum-chemical calculations of nitrogen oxide chemisorption and reactivity on the Cu(100) surface

Structure of the HOO-N=N-OOH intermediate in hydrogen peroxide activation of N$_{2}$: Quantum chemical DFT calculations

Structure and DFT calculations of 2-{[3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazonomethyl}-phenol

A quantum chemical study of the structure of O=NO-ON=O peroxide and the reaction mechanism of no oxidation in the gas phase

Electronic and geometric structure of isomers of nitric acid. DFT quantum chemical calculations

Design of a new rotary molecular machine based on nitrogen inversion: a DFT investigation

Crystal structure and DFT study of N-phenyl-N-(pyridin-4-yl)acetamide

Molecular structure investigation of Z-3N(2-ethoxyphenyl)-2-N′(2-ethoxyphenyl)-imino-thiazolidin-4-one by ab initio, DFT and X-ray diffraction methods

A study of the structure of high-energy states of nitrogen trioxide and the (NO)$_{2}$ dimer: DFT calculations within the symmetrized Kohn-Sham formalism

Similar Documents

DFT calculations with the symmetrized kohn–sham formalism for the electronic structure of the high-energy states of nitrogen dioxide

DFT quantum-chemical calculations of nitrogen oxide chemisorption and reactivity on the Cu(100) surface

Structure of the HOO-N=N-OOH intermediate in hydrogen peroxide activation of N$_{2}$: Quantum chemical DFT calculations

Structure and DFT calculations of 2-{[3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazonomethyl}-phenol

A quantum chemical study of the structure of O=NO-ON=O peroxide and the reaction mechanism of no oxidation in the gas phase

Electronic and geometric structure of isomers of nitric acid. DFT quantum chemical calculations

Design of a new rotary molecular machine based on nitrogen inversion: a DFT investigation

Crystal structure and DFT study of N-phenyl-N-(pyridin-4-yl)acetamide

Molecular structure investigation of Z-3N(2-ethoxyphenyl)-2-N′(2-ethoxyphenyl)-imino-thiazolidin-4-one by ab initio, DFT and X-ray diffraction methods

A study of the structure of high-energy states of nitrogen trioxide and the (NO)$_{2}$ dimer: DFT calculations within the symmetrized Kohn-Sham formalism