Titre :

Equilibrium structure of nitrogen dioxide revisited

Auteur(s) :

Demaison, Jean [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Liévin, Jacques [Auteur]
Perrin, Agnès [Auteur]
Laboratoire de Météorologie Dynamique (UMR 8539) [LMD]

Titre de la revue :

Molecular Physics

Éditeur :

Taylor & Francis

Date de publication :

2024

ISSN :

0026-8976

Mot(s)-clé(s) en anglais :

Equilibrium structure
experimental
semiexperimental and empirical
NO<SUB>2</SUB>
CCSD(T) optimizations

Discipline(s) HAL :

Planète et Univers [physics]

Résumé en anglais : [en]

The equilibrium structure of nitrogen dioxide was determined using different methods: experimental, semiexperimental, mass-dependent, using an empirical correction to the effective (r <SUB>0</SUB>) structure, and ab initio ...
Lire la suite >The equilibrium structure of nitrogen dioxide was determined using different methods: experimental, semiexperimental, mass-dependent, using an empirical correction to the effective (r <SUB>0</SUB>) structure, and ab initio optimizations. For this goal, recently determined rotational constants of vibrationally excited states have been used. The coupled cluster method, CCSD(T), fails to give an accurate structure. However, an accurate structure can be obtained by taking into account a small correction calculated at the CCSDTQ level of theory. Furthermore, the multireference configuration interaction method, MRCI + Q, gives a satisfactory result which can still be improved by interpolation. The semiexperimental and mass-dependent methods, as well as the corrected r <SUB>0</SUB> structure give accurate results and are furthermore much easier to use than the experimental method. It has to be noted that the different methods give compatible results. The mean of the results gives the following equilibrium structure: r(NO) = 1.1944(6) Å and ∠(ONO) = 133.89(11)°.Lire moins >

Langue :

Anglais

Comité de lecture :

Oui

Audience :

Internationale

Vulgarisation :

Non

Collections :

• Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL