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Boda Ł, Boczar M, Gług M, et al. Quantum-mechanical study of energies, structures, and vibrational spectra of the H(D)Cl complexed with dimethyl ether. J Chem Phys. 2015;143(20):204302doi: 10.1063/1.4935805.
Boda, �. �., Boczar, M., Gług, M., & Wójcik, M. J. (2015). Quantum-mechanical study of energies, structures, and vibrational spectra of the H(D)Cl complexed with dimethyl ether. The Journal of chemical physics, 143(20), 204302. https://doi.org/10.1063/1.4935805
Boda, Łukasz, et al. "Quantum-mechanical study of energies, structures, and vibrational spectra of the H(D)Cl complexed with dimethyl ether." The Journal of chemical physics vol. 143,20 (2015): 204302. doi: https://doi.org/10.1063/1.4935805
Boda Ł, Boczar M, Gług M, Wójcik MJ. Quantum-mechanical study of energies, structures, and vibrational spectra of the H(D)Cl complexed with dimethyl ether. J Chem Phys. 2015 Nov 28;143(20):204302. doi: 10.1063/1.4935805. PMID: 26627954.
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J Chem Phys. 2015 Nov 28;143(20):204302. doi: 10.1063/1.4935805.

Quantum-mechanical study of energies, structures, and vibrational spectra of the H(D)Cl complexed with dimethyl ether.

The Journal of chemical physics

Łukasz Boda, Marek Boczar, Maciej Gług, Marek J Wójcik

Affiliations

  1. Faculty of Chemistry, Jagiellonian University, Ingardena 3, 30-060 Kraków, Poland.

PMID: 26627954 DOI: 10.1063/1.4935805

Abstract

Interaction energies, molecular structure and vibrational frequencies of the binary complex formed between H(D)Cl and dimethyl ether have been obtained using quantum-chemical methods. Equilibrium and vibrationally averaged structures, harmonic and anharmonic wavenumbers of the complex and its deuterated isotopomer were calculated using harmonic and anharmonic second-order perturbation theory procedures with Density Functional Theory B3LYP and B2PLYP-D and ab initio Møller-Plesset second-order methods, and a 6-311++G(3d,3p) basis set. A phenomenological model describing anharmonic-type vibrational couplings within hydrogen bonds was developed to explain the unique broadening and fine structure, as well as the isotope effect of the Cl-H and Cl-D stretching IR absorption bands in the gaseous complexes with dimethyl ether, as an effect of hydrogen bond formation. Simulations of the rovibrational structure of the Cl-H and Cl-D stretching bands were performed and the results were compared with experimental spectra.

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