Intermolecular configurations dominated by quadrupole–quadrupole electrostatic interactions: explicit correlation treatment of the five-dimensional potential energy surface and infrared spectra for the CO

Intermolecular configurations dominated by quadrupole–quadrupole electrostatic interactions: explicit correlation treatment of the five-dimensional potential energy surface and infrared spectra for the CO–N2 complex

Published:2018 Issue:3 Volume:20 Page:2036-2047
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Liu Jing-Min¹²³⁴⁵^ORCID,Zhai Yu¹²³⁴⁵^ORCID,Zhang Xiao-Long¹²³⁴⁵,Li Hui¹²³⁴⁵^ORCID

Affiliation:

1. Laboratory of Theoretical and Computational Chemistry

2. Institute of Theoretical Chemistry

3. Jilin University

4. Changchun 130023

5. P. R. China

Abstract

Quantum mechanical average over rovibrational wavefunction based on new intermolecular potential energy surface has been done to get molecular alignment for CO–N₂ complex, which is in good agreement with experimental results.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C7CP06854A

Reference52 articles.

1. Ab initio MO studies of van der Waals molecule (N2)2: Potential energy surface and internal motion

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3. Quantifying the anisotropy of intermolecular potential energy surfaces: a critical assessment of available N2–N2 potentials