Journal ArticleDOI
Intermolecular force constants of hcn in the condensed phase
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TLDR
In this article, a simple theory of linear lattice is applied to the hydrogen-bonded linear chain system of HCN to calculate the intermolecular force constants at different temperatures in the condensed phase.About:
This article is published in Journal of Molecular Structure.The article was published on 1975-06-01. It has received 3 citations till now. The article focuses on the topics: Intramolecular force & Intermolecular force.read more
Citations
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Bond switching regimes in nickel and nickel–carbon nanoclusters
TL;DR: In this article, calculated bond switching rates in pure and carbon containing nickel nanoclusters were analyzed in terms of their temperature dependent spatial distribution and the mobility of the cluster atoms, and it was found that the BS mechanism changed from vibrational to diffusional at around 900 K, with a corresponding strong increase in activation energy.
Journal ArticleDOI
Ab initio crystal orbital study of HCN linear chain
TL;DR: In this paper, the energy band structure of an infinite hydrogen cyanide chain was calculated within the Hartree-Fock scheme for solids in the linear combination of atomic orbitals form using the STO-3G basis set.
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Hydrogen bond distance and phase change in crystalline HCN
TL;DR: In this article, it has been predicted theoretically that the tetragonal-orthorhombic phase transition of crystalline HCN is associated with a small change in equilibrium C-HN distance, which is too small to be observed directly by X-ray crystallography.
References
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Journal ArticleDOI
One‐Dimensional Model of the Hydrogen Bond
TL;DR: In this article, a one-dimensional model for hydrogen bonding is proposed based on the potential function V = D[1-exp(nΔr2/2r)] and the energy associated with both the weak and strong bonds of the configuration RO - H - - - OR2 is obtained through application of this function.
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Optically Active Lattice Vibrations as Treated by the GF-Matrix Method
TL;DR: In this paper, a general description of an application of the Wilson's GF-matrix method to the treatment of optically active lattice vibrations is given, and formulas are derived for the calculation of the frequencies of the lattice vibration of a one-dimensional, the diamond, and CaF2 lattices.
Journal ArticleDOI
The crystal structures of hydrogen cyanide, HCN
W. J. Dulmage,W. N. Lipscomb +1 more
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The Measurement of Bond Moments and Derivatives in HCN and DCN from Infrared Intensities
G. E. Hyde,D. F. Hornig +1 more
TL;DR: In this article, the absolute infrared absorption intensities of the fundamental vibrations of HCN and DCN have been measured, using the pressure broadening technique, yielding the bond moments μC−H=±1.13d, μC≡N=± 1.80d.
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Matrix-isolation study of the hydrogen cyanide dimer.
Charles M. King,Eugene R. Nixon +1 more
TL;DR: In this article, the Lippincott-type potential was used to calculate frequencies for the stretching of the hydrogen bond and for the torsion about the hydrogen link. But the results showed that there is no evidence for rotation of the monomeric species in these matrices and that the dimer has a linear or nearly linear HCN·HCN structure.