An ab initio Study of the CO-N2 Complex.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F02%3A54020120" target="_blank" >RIV/61388955:_____/02:54020120 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

An ab initio Study of the CO-N2 Complex.

Original language description

The interaction energy and van der Waals intermolecule bond length of several structures of the CO-N-2 complex are calculated by the supermolecule CCSD(T) and MP4 methods using aug-cc-pVXZ (X = D,T,Q) basis sets extended by a set of midbond functions centered in the middle of the vdW bond. The most stable structures are found to be two distorted T-shaped configurations with the N atom pointing towards the C-O bond. This conclusion is compatible with the results of high-resolution infrared, microwave andmillimeter studies.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/GA203%2F00%2F0600" target="_blank" >GA203/00/0600: Description of thermodynamics properties of fluids at superambient conditions by the methods of applied statistical mechanics</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2002

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Chemical Physics Letters

ISSN

0009-2614

e-ISSN

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Volume of the periodical

360

Issue of the periodical within the volume

5/6

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

8

Pages from-to

565-572

UT code for WoS article

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EID of the result in the Scopus database

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