Journal ArticleDOI
Partially deuterated water dimers: Microwave spectra and structure
Jamiu A. Odutola,T. R. Dyke +1 more
TLDR
In this paper, the effects of large amplitude vibrational motion have been estimated and the equilibrium geometry should lie within the above limits with χa and φd equal to zero.Abstract:
Radio frequency and microwave spectra for various isotopically substituted water dimers have been studied by molecular beam electric resonance spectroscopy. Resolved radio frequency hyperfine transitions have provided information about the tunneling–rotational levels of water dimer. The microwave spectra have been analyzed with a rigid rotor model to give the following structural information: Roo=2.976 A (+0.000, −0.030 A), ϑd=−51(10)°, ϑa=57(10)° and χa=6(20)°. The effects of large amplitude vibrational motion have been estimated and the equilibrium geometry should lie within the above limits. The experimental data is also consistent with χa and φd equal to zero for the equilibrium geometry. The water dimer structure, therefore, has a symmetry plane, a trans configuration, and a linear hydrogen bond within quoted error limits.read more
Citations
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Toward reliable density functional methods without adjustable parameters: The PBE0 model
Carlo Adamo,Vincenzo Barone +1 more
TL;DR: In this paper, an analysis of the performances of a parameter free density functional model (PBE0) obtained combining the so-called PBE generalized gradient functional with a predefined amount of exact exchange is presented.
Journal ArticleDOI
Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models
Carlo Adamo,Vincenzo Barone +1 more
TL;DR: In this paper, a modification of the exchange functional introduced by Perdew and Wang was proposed, which significantly enlarges its field of applications and allows to obtain remarkable results both for covalent and noncovalent interactions.
Journal ArticleDOI
Dynamical fluctuating charge force fields: Application to liquid water
TL;DR: In this article, a new molecular dynamics model in which the point charges on atomic sites are allowed to fluctuate in response to the environment is developed and applied to water, based on the concept of electronegativity equalization.
Journal ArticleDOI
Water: From Clusters to the Bulk
TL;DR: The exploration of structural and binding properties of small water complexes provides a key for understanding bulk water in its liquid and solid phase and for understanding solvation phenomena.
Journal ArticleDOI
Application of systematic sequences of wave functions to the water dimer
TL;DR: In this article, a systematic series of calculations encompassing a wide range of basis sets and correlated methods has been used to estimate the complete basis set, full CI hydrogen bond strength in the water dimer system.
References
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Journal ArticleDOI
Rotation‐Vibration Spectra of Deuterated Water Vapor
TL;DR: In this paper, spectra of heavy water have been obtained under high resolution between 1.25-4.1μ (2400-8000 cm-1) and approximately 4500 lines have been measured, and the majority of them analyzed into ten bands of D2O and nine bands of HDO.
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CI study of the water dimer potential surface
TL;DR: In this article, the potential energies for the water dimer in various geometrical configurations have been calculated with a configuration-interaction method and the correlation effects for the entire potential surface have been analyzed in terms of inter− and intramolecular effects; the substantial coupling found between these effects, particularly in the vicinity of equilibrium position, is discussed.
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The Structure of Water Dimer from Molecular Beam Electric Resonance Spectroscopy.
TL;DR: In this paper, the authors used electric resonance spectroscopy (ES) to study hydrogen-bonded water dimers, generated in a supersonic nozzle, and found that the resulting structure is consistent with a linear hydrogen bond and the proton acceptor tetrahedrally oriented to the hydrogen bond.
Journal ArticleDOI
Electric Dipole Moment of Carbonyl Sulfide
TL;DR: In this paper, the electric dipole moment of OCS has been determined by measuring pure Stark transitions with molecular-beam electric resonance methods and the value obtained is 0.71521 ± 0.00020 D.
Journal ArticleDOI
Radiofrequency and Microwave Spectrum of the Hydrogen Fluoride Dimer; a Nonrigid Molecule
TL;DR: In this paper, the radiofrequency and microwave spectra of the K = 0 states of (HF)2, (DF)2 and (HFDF) have been studied by the molecular beam electric resonance method.