CCSD(T) potential energy and induced dipole surfaces for N2–H2(D2): retrieval of the collision-induced absorption integrated intensities in the regions of the fundamental and first overtone vibrational transitions

Ilya Buryak; Sergei Lokshtanov; Andrey Vigasin

doi:10.1063/1.4753420

CCSD(T) potential energy and induced dipole surfaces for N2–H2(D2): retrieval of the collision-induced absorption integrated intensities in the regions of the fundamental and first overtone vibrational transitions

J Chem Phys. 2012 Sep 21;137(11):114308. doi: 10.1063/1.4753420.

Authors

Ilya Buryak¹, Sergei Lokshtanov, Andrey Vigasin

Affiliation

¹ Lomonosov Moscow State University, Chemistry Department, GSP-1, Vorobievy Gory, 119991 Moscow, Russia. ilya.buryak@gmail.com

PMID: 22998263
DOI: 10.1063/1.4753420

Abstract

The present work aims at ab initio characterization of the integrated intensity temperature variation of collision-induced absorption (CIA) in N(2)-H(2)(D(2)). Global fits of potential energy surface (PES) and induced dipole moment surface (IDS) were made on the basis of CCSD(T) (coupled cluster with single and double and perturbative triple excitations) calculations with aug-cc-pV(T,Q)Z basis sets. Basis set superposition error correction and extrapolation to complete basis set (CBS) limit techniques were applied to both energy and dipole moment. Classical second cross virial coefficient calculations accounting for the first quantum correction were employed to prove the quality of the obtained PES. The CIA temperature dependence was found in satisfactory agreement with available experimental data.