Journal ArticleDOI
Infrared Spectra of H‐Bonded Systems
Yves Marechal,Andrzej Witkowski +1 more
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TLDR
In this article, the separability of the X-H stretching vibrations from the hydrogen bond vibrations is analyzed in the spirit of the adiabatic approximation for the linear triatomic X −H··· system, and the quantitative reconstitution of the experimental spectra and predictions for the effect of isotopic substitution of H by D are confirmed.Abstract:
For the linear triatomic X–H··· system, the separability of the X–H stretching vibrations from the hydrogen bond vibrations is analyzed in the spirit of the adiabatic approximation. The adiabatic wavefunctions for X–H stretching vibrations are shown to be suitable functions for the evaluation of the principal factors determining the infrared spectral properties of the actual species of carboxylic acid dimers and imidazole crystal. Theoretical infrared spectra in the X–H stretching region of these systems are then obtained and compared with the experimental ones. The quantitative reconstitution of the experimental spectra and, in particular, the predictions for the effect of isotopic substitution of H by D are confirmed. The principal features of the unusual spectral properties of the X–H stretching vibrations in hydrogenbonded systems seem therefore to result from a somewhat peculiar coupling mechanism suggested in the theory.read more
Citations
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Journal ArticleDOI
Ultrafast vibrational dynamics of hydrogen bonds in the condensed phase.
Journal ArticleDOI
Profiles of hydrogen stretching ir bands of molecules with hydrogen bonds: A stochastic theory. I. Weak and medium strength hydrogen bonds
TL;DR: In this article, a theory is proposed to describe the shape, in inert solutions, of hydrogen stretching ir bands of complexes with hydrogen bonds, which uses stochastic arguments and is related to general theories of ir band profiles of liquids.
Journal ArticleDOI
Isotope effects in nuclear shielding
TL;DR: In this paper, the authors discuss basic trends of intrinsic isotope effects, such as additivity solvent effects, temperature effects, steric effects, substituent effects, and hyperconjugation.
Journal ArticleDOI
Infrared Vibrational Predissociation Spectroscopy of Water Clusters by the Crossed Laser-molecular Beam Technique
TL;DR: In this paper, a rotatable mass spectrometer was used to detect the recoiling fragments off-axis from the molecular beam as a function of laser frequency using a rotable mass analyzer.
Journal ArticleDOI
IR spectra of carboxylic acids in the gas phase: A quantitative reinvestigation
TL;DR: In this article, a peeling-off procedure was used to remove features due to Fermi resonances from the H-bonded cyclic dimers in the gas phase of formic and acetic acids.
References
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Journal ArticleDOI
Vibronic Coupling. I. Mathematical Treatment for Two Electronic States
TL;DR: In this paper, a general mathematical treatment of vibronic coupling of two electronic states in molecules and dimers is presented, and the 2×2 matrix Hamiltonian which is derived is shown to reduce to two one-dimensional Hamiltonians provided a certain minimum amount of symmetry is present.
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Semiempirical Treatment of the Hydrogen Bond
TL;DR: A semi-empirical treatment of the hydrogen bond based on a slightly modified LippincottSchroeder potential has been used to construct potential surfaces for simultaneous hydrogen and oxygen motion in OH···O hydrogen bonds.
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Infrared Spectra of Molecules with Hydrogen Bonds
S. Bratož,D. Hadži +1 more
TL;DR: In this paper, it was shown that the broad hydrogen stretching bands associated with strong hydrogen bonds are not single bands, but groups of bands which are very sensitive to intermolecular influences.
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Interpretation of the Regularities in the Spectra of Molecules Forming the Intermolecular Hydrogen Bond by the Predissociation Effect
TL;DR: In this article, the Frank-Condon principle was applied to the energy levels and transitions between them in the system and the results may be easily explained with the help of the predissociation theory and the Frank Condon principle.