Journal ArticleDOI
Intensities of the Infrared‐Active Lattice Vibrations of Halogen Crystals
J. G. David,Willis B. Person +1 more
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This article is published in Journal of Chemical Physics.The article was published on 1968-01-01. It has received 18 citations till now. The article focuses on the topics: Infrared.read more
Citations
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Accurate prediction of static dipole polarizabilities with moderately sized basis sets
TL;DR: In this article, a basis set of moderate size optimized for the computation of the dipole polarizability of reasonably large molecules consisting of hydrogen and p-block elements up to iodine is presented.
Journal ArticleDOI
The intermolecular potential of chlorine
TL;DR: In this paper, an anisotropic atom-atom effective pair potential for chlorine was presented and compared with a wide range of experimental data, including the crystal structure, lattice frequencies, liquid structure factor, and several thermodynamic properties of the liquid.
Journal ArticleDOI
Raman Spectra of Solid Chlorine and Bromine
J. E. Cahill,G. E. Leroi +1 more
TL;DR: In this paper, lattice modes have been observed at 15°K in solid Cl2 at 83, 100, and 118 cm−1, and at 55, 74, 86, and 101 cm −1 in solid Br2.
Journal ArticleDOI
A systematic intermolecular potential method applied to chlorine
TL;DR: In this article, a method for finding effective model intermolecular pair potentials to use in realistic simulations of condensed phases is described, where the pair potential is split up into electrostatic, dispersion and repulsion components, all of which may be parametrized by using ab initio monomer wavefunctions.
Journal ArticleDOI
Raman Spectrum and Intermolecular Forces of the Chlorine Crystal
TL;DR: In this article, the x-ray Raman spectrum of the chlorine crystal has been observed at low temperatures for lattice and intramolecular vibrational regions, and the force constants obtained based on a central and noncentral force field indicated the importance of charge transfer interaction in the crystal.
References
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Journal ArticleDOI
Molecular multipole moments
TL;DR: In this paper, a review of available information on molecular quadrupole and higher moments is presented and a theorem is proved which shows that only one independent scalar quantity is required to determine a molecular electric multipole tensor of rank p for molecules with an n-fold axis of symmetry where p < n.
Journal ArticleDOI
Lattice Vibrations of the Solids N2, CO2, and CO
Arza Ron,O. Schnepp +1 more
TL;DR: In this paper, the far infrared absorption of the solids N2, CO2, and CO have been investigated and the experimental values available for the intensities are uncertain to within a factor of 3 and the calculated and measured values agree well within this limit.
Journal ArticleDOI
Absolute Infrared Intensities in Crystalline Benzene
TL;DR: In this article, the infrared spectra of polycrystalline benzene and fully deuterated benzene have been examined under high resolution, and the results are compared to existing data on three phases of benzene.
Journal ArticleDOI
Absolute Infrared Intensities of the Fundamental Absorption Bands in Solid CO2 and N2O
Haruka Yamada,Willis B. Person +1 more
TL;DR: The results for the solid phase do not agree exactly with those predicted from the gas phase values, using only the simple ''field effect'' correction as mentioned in this paper, indicating that other effects are important.
Journal ArticleDOI
Far infra-red spectra of molecular crystals
A. Anderson,S.H. Walmsley +1 more
TL;DR: In this article, the authors measured the absorption spectra of crystalline films of chlorine, bromine and iodine at 77°k using a Michelson interferometer and assigned the two low-frequency bands observed for each sample as translational lattice modes, in agreement with theoretical predictions from the known crystallographic structure, and derived the relevant intermolecular force constants.