Journal ArticleDOI
On the densities and numbers of rovibronic states of a given symmetry species: Rigid and nonrigid molecules, transition states, and scattering channels
TLDR
In this paper, a simple interpretation of the decomposition of the densities of states in the classical mechanical limit according to the regular representation of the permutation group and under certain circumstances, the molecular symmetry group is presented.Abstract:
A simple interpretation of the decomposition of the densities of states in the classical mechanical limit according to the regular representation of the permutation group and—under certain circumstances—the molecular symmetry group is presented. The relationship between recent results on densities of states of a given point group symmetry species and previous results based upon the molecular symmetry group is established. Some restrictions are discussed as well as the definition and application of symmetry numbers for the densities of states and partition functions of nonrigid and rigid molecules and transition states.read more
Citations
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Journal ArticleDOI
Theories of intramolecular vibrational energy transfer
TL;DR: In this article, various theories describing the vibrational energy transfer in molecules are summarized with a special emphasis on nonlinear resonances, and a large bibliography supplements the text with references from a large number of references.
Journal ArticleDOI
Potential energy surfaces, quasiadiabatic channels, rovibrational spectra, and intramolecular dynamics of (HF)2 and its isotopomers from quantum Monte Carlo calculations
Martin Quack,Martin A. Suhm +1 more
TL;DR: In this article, the authors present analytical representations of the six-dimensional potential energy hypersurface for (HF)2, the parameters of which are closely adjusted to low energy experimental properties such as hydrogen bond dissociation energy (D0=1062 cm−1 ) and vibrational-rotational spectra in the far and mid infrared.
Journal ArticleDOI
Structure and Dynamics of Chiral Molecules
TL;DR: In this article, the authors pointed out that there exist fundamentally conflicting theoretical views of the physical origin of molecular chirality and pointed out the importance of the magnitude of the parity-violating energy difference AEpv in molecules due to the weak nuclear force for both the structure and spectra of chiral molecules and for the kinetics of racemization.
Journal ArticleDOI
On the measurement of the parity violating energy difference between enantiomers
TL;DR: In this paper, an experiment is outlined for measuring the small energy difference between two enantiomers due to the parity-violating weak neutral current perturbation, based on the violation of the selection rules for the time evolution of states of well defined initial parity in isolated molecules.
Journal ArticleDOI
Vibrational spectrum and potential energy surface of the CH chromophore in CHD3
Marius Lewerenz,Martin Quack +1 more
TL;DR: In this article, the tridiagonal Fermi resonance Hamiltonian for the coupled CH stretching and bending vibrations was derived by means of MRD-CI and full CI calculations of the potential surface of methane.
References
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Book
Molecular symmetry and spectroscopy
Philip R. Bunker,F. A. Matsen +1 more
TL;DR: Dancik et al. as discussed by the authors presented a review of the NRC Research Press (University of Alberta)'s annual review of agri-food articles and their impact on agriculture.
Journal ArticleDOI
The symmetry groups of non-rigid molecules
TL;DR: In this article, the concept of molecular symmetry is extended to molecules such as ethane and hydrazine, which can pass from one conformation to another, and examples are given to illustrate the use of this concept in determining the statistical weights of individual levels and selection rules for electric dipole transitions between them.
Journal ArticleDOI
Unimolecular dissociations and free radical recombination reactions
TL;DR: In this paper, the steric and pressure effects associated with the recombination of free radicals both depend on the nature of the activated complex, and are therefore intimately related, from a consideration of the reverse process of unimolecular dissociation, some equations are derived for these properties using an extension of earlier transition state and quasi-unimolecular theories.