Unveiling the non-covalent interactions of molecular homodimers by dispersion-corrected DFT calculations and collision-induced broadening of ro-vibrational transitions: application to (CH2F2)2 and (SO2)2-Reference-Cited by-同舟云学术

Unveiling the non-covalent interactions of molecular homodimers by dispersion-corrected DFT calculations and collision-induced broadening of ro-vibrational transitions: application to (CH2F2)2 and (SO2)2

Published:2015 Issue:8 Volume:17 Page:5659-5669
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Tasinato Nicola¹²³⁴,Grimme Stefan⁵⁶⁷⁸

Affiliation:

1. Dipartimento di Scienze Molecolari e Nanosistemi

2. Università Ca' Foscari Venezia

3. I-30123 Venezia

4. Italy

5. Mulliken Center for Theoretical Chemistry

6. Institut für Physikalische und Theoretische Chemie der Universität Bonn

7. D-53115 Bonn

8. Germany

Abstract

(CH₂F₂)₂ and (SO₂)₂ are investigated using DFT-D3 computations, and experimental dissociation energies are determined by TDL-IR spectroscopy. DFT-D3 dramatically improves over uncorrected DFT.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05680A

Reference75 articles.

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3. Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals

4. Accurate description of van der Waals complexes by density functional theory including empirical corrections

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