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Journal ArticleDOI

Intermolecular force constants of hcn in the condensed phase

01 Jun 1975-Journal of Molecular Structure (Elsevier)-Vol. 26, Iss: 2, pp 343-346
TL;DR: 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.
Citations
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Journal ArticleDOI
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.

23 citations

Journal ArticleDOI
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.

11 citations

Journal ArticleDOI
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.
Abstract: 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 This change is too small to be observed directly by X-ray crystallography It is proposed that the difference of C-H stretching frequencies in the two phases which has been observed in published infrared and Raman spectra of crystalline HCN can be assigned to this change of equilibrium C-HN distance

5 citations

References
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Journal ArticleDOI
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.
Abstract: A one‐dimensional model for hydrogen bonding is proposed based on the potential function V = D[1—exp(—nΔr2/2r)]. The energy associated with both the weak and strong bonds of the configuration RO – H – – – OR2 is obtained through application of this function. A repulsive Van der Waals potential and an attractive electrostatic potential are also assumed to exist between the two electronegative atoms of the hydrogen bond. Through application of the conditions describing a stable equilibrium, relations are obtained which permit a calculation of OH frequency shifts, OH bonded distances, hydrogen bond energies and ko — — — o force constants, all as a function of the O – – – O distance R. The calculated quantities agree well with those obtained from neutron diffraction, infrared, and other experimental studies. Because of the assumptions involved, this model is best used to describe the properties of hydrogen bonds in crystals. The model is also capable of extention to describe the properties of other types of h...

578 citations

Journal ArticleDOI
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.
Abstract: A general description has been given of an application of the Wilson's GF‐matrix method to the treatment of optically active lattice vibrations. As examples, formulas are derived for the calculation of the frequencies of the lattice vibrations of a one‐dimensional, the diamond, and CaF2 lattices.

322 citations

Journal ArticleDOI
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.
Abstract: The absolute infrared absorption intensities of the fundamental vibrations of HCN and DCN have been measured, using the pressure broadening technique. These measurements yield the bond moments μC–H=±1.13d, μC≡N=±1.80d and show that if C is positive in the C≡N dipole, H is positive in the C–H dipole. The change in moment with internuclear distance is found to be ∂μ/∂rC–H=±1.05d/A, ∂μ/∂rC≡N=∓0.66d/A. Two of the three anomalous peaks in the band ν1 of HCN are shown to arise from the dimer of HCN.

123 citations

Journal ArticleDOI
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.
Abstract: On the basis of the infrared spectra of HCN and DCN in Ar, N2, and CO matrices at temperatures from 4.5° to 20.5°K, it is concluded 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. The Lippincott‐type potential is used to calculate frequencies for the stretching of the hydrogen bond and for the torsion about the hydrogen bond. These calculated frequencies are compared with our observed far‐infrared spectra of dimers in the matrix and with available Raman data on crystalline HCN and DCN.

91 citations