LeHavreV1, Main, Exploration, bibRecord, 000479

A new ab initio potential energy surface for the collisional excitation of HCN by para- and ortho-H2.

Identifieur interne : 000479 ( Main/Exploration ); précédent : 000478; suivant : 000480

A new ab initio potential energy surface for the collisional excitation of HCN by para- and ortho-H2.

Auteurs : Otoniel Denis-Alpizar [France] ; Yulia Kalugina [France] ; Thierry Stoecklin [France] ; Mario Hernández Vera [France] ; François Lique [Cuba]

Source :

The Journal of chemical physics [ 1089-7690 ] ; 2013.

RBID : pubmed:24329062

Abstract

We present a new four-dimensional potential energy surface for the collisional excitation of HCN by H2. Ab initio calculations of the HCN-H2 van der Waals complex, considering both molecules as rigid rotors, were carried out at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations [CCSD(T)-F12a] level of theory using an augmented correlation-consistent triple zeta (aVTZ) basis set. The equilibrium structure is linear HCN-H2 with the nitrogen pointing towards H2 at an intermolecular separation of 7.20 a0. The corresponding well depth is -195.20 cm(-1). A secondary minimum of -183.59 cm(-1) was found for a T-shape configuration with the H of HCN pointing to the center of mass of H2. We also determine the rovibrational energy levels of the HCN-para-H2 and HCN-ortho-H2 complexes. The calculated dissociation energies for the para and ortho complexes are 37.79 cm(-1) and 60.26 cm(-1), respectively. The calculated ro-vibrational transitions in the HCN-H2 complex are found to agree by more than 0.5% with the available experimental data, confirming the accuracy of the potential energy surface.

DOI: 10.1063/1.4833676
PubMed: 24329062

Affiliations:

Le document en format XML

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<front><div type="abstract" xml:lang="en">We present a new four-dimensional potential energy surface for the collisional excitation of HCN by H2. Ab initio calculations of the HCN-H2 van der Waals complex, considering both molecules as rigid rotors, were carried out at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations [CCSD(T)-F12a] level of theory using an augmented correlation-consistent triple zeta (aVTZ) basis set. The equilibrium structure is linear HCN-H2 with the nitrogen pointing towards H2 at an intermolecular separation of 7.20 a0. The corresponding well depth is -195.20 cm(-1). A secondary minimum of -183.59 cm(-1) was found for a T-shape configuration with the H of HCN pointing to the center of mass of H2. We also determine the rovibrational energy levels of the HCN-para-H2 and HCN-ortho-H2 complexes. The calculated dissociation energies for the para and ortho complexes are 37.79 cm(-1) and 60.26 cm(-1), respectively. The calculated ro-vibrational transitions in the HCN-H2 complex are found to agree by more than 0.5% with the available experimental data, confirming the accuracy of the potential energy surface.</div>
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A new ab initio potential energy surface for the collisional excitation of HCN by para- and ortho-H2.

A new ab initio potential energy surface for the collisional excitation of HCN by para- and ortho-H2.

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Abstract

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