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

Journal Article · Sat Nov 28 00:00:00 EST 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4935805· OSTI ID:22493270

Boda, Łukasz; Boczar, Marek; Gług, Maciej; Wójcik, Marek J. ^[1]

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

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.

• OSTI ID: 22493270
• Journal Information: Journal of Chemical Physics, Vol. 143, Issue 20; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ABSORPTION SPECTRA
ABSORPTION SPECTROSCOPY
CHEMICAL BONDS
CHLORINE COMPLEXES
COMPARATIVE EVALUATIONS
DENSITY FUNCTIONAL METHOD
EQUILIBRIUM
FINE STRUCTURE
HYDROGEN
INFRARED SPECTRA
METHYL ETHER
MOLECULAR STRUCTURE
PERTURBATION THEORY
QUANTUM MECHANICS