Effects of Bond Stretching on Polymer Statistics

1999 ◽  
Vol 103 (34) ◽  
pp. 7167-7174 ◽  
Author(s):  
Gary G. Hoffman
Keyword(s):  
Bond Stretching ◽  
Polymer Statistics

Relations between Varshni and Morse potential energy parameters

Open Physics ◽  
2009 ◽  
Vol 7 (1) ◽  
Author(s):  
Teik-Cheng Lim ◽  
Rajendra Udyavara
Keyword(s):  
Potential Energy ◽  
Force Constant ◽  
Morse Potential ◽  
Morse Function ◽  
Energy Integral ◽  
Equal Energy ◽  
Molecular Force ◽  
Parameter Conversion ◽  
Bond Stretching ◽  
Small Change

AbstractA set of relationships between the Morse and Varshni potential functions for describing covalent bondstretching energy has been developed by imposing equal force constant and equal energy integral. In view of the extensive adoption of Morse function in molecular force fields, this paper suggests two sets of parameter conversions from Varshni to Morse. The parameter conversion based on equal force constant is applicable for small change in bond length, while the parameter conversion based on equal energy integral is more applicable for significant bond-stretching. Plotted results reveal that the Varshni potential function is more suitable for describing hard bonds rather than soft bonds.

Polymer statistics, then-vector model, and thermodynamic stability

1981 ◽  
Vol 23 (3) ◽  
pp. 1531-1534 ◽  
Author(s):  
John C. Wheeler ◽  
Pierre Pfeuty
Keyword(s):  
Thermodynamic Stability ◽  
Vector Model ◽  
Polymer Statistics

Classical Molecular Dynamics Simulation of Structural and Dynamical Properties of II-VI and III-V Semiconductors

2006 ◽  
Vol 258-260 ◽  
pp. 522-530 ◽  
Author(s):  
José Pedro Rino ◽  
Paulo S. Branício ◽  
Denílson S. Borges
Keyword(s):  
Interaction Potential ◽  
Dipole Interaction ◽  
Van Der Waals Interactions ◽  
Dynamics Simulation ◽  
Static Structure Factor ◽  
Static Structure ◽  
Liquid Phases ◽  
Bond Stretching ◽  
Dynamical Properties ◽  
Three Body

An effective inter-atomic potential is proposed in order to describe structural and dynamical properties of II-VI and III-V semiconductors. The interaction potential consists of twoand three-body interactions. The two-body term takes into account steric repulsion, charge-induce dipole interaction due to the electronic polarizability of ions, Coulomb interaction due to charge transfer between ions, and dipole-dipole (van der Waals) interactions. The three-body term, which has a modified Stillinger-Weber form, describes bond-bending as well as bond-stretching effects. Here we report the fitting and the application of this interaction potential for InP in the crystalline phase and for CdTe in the crystalline and liquid phases. The structural correlations are discussed through pair distribution, coordination number and bond-angle functions. Vibrational density of states for InP and CdTe as well as the static structure factor for liquid CdTe are in very good agreement with experimental data.

Contributions to Silicon-Hydrogen Bond-Stretching Frequency in Amorphous Si Alloys

1992 ◽  
Vol 258 ◽  
Author(s):  
Z. Jing ◽  
J. L. Whitten ◽  
G. Lucovsky
Keyword(s):  
Experimental Data ◽  
Hydrogen Bond ◽  
Dielectric Constant ◽  
Ab Initio ◽  
Effective Dielectric Constant ◽  
Bond Energies ◽  
Calculated Frequency ◽  
Bond Stretching ◽  
Amorphous Si ◽  
Good Agreement

ABSTRACTWe have performed ab initio calculations and determined the bond-energies and vibrational frequencies of Si-H groups that are: i) attached to Si-atoms as their immediate, and also more distant neighbors; and ii) attached to three O-atoms as their immediate neighbors, but are connected to an all Si-atom matrix. These arrangements simulate bonding geometries on Si surfaces, and the calculated frequency for i) is in good agreement with that of an Si-H group on an Si surface. To compare these results with a-Si:H alloys it is necessary to take into account an additional factor: the effective dielectric constant of the host. We show how to do this, demonstrating the way results of the ab initio calculations should then be compared with experimental data.

Relationship between Bond Stretching Frequencies and Internal Bonding for [16O4]- and [18O4]Phosphates in Aqueous Solution

1998 ◽  
Vol 102 (18) ◽  
pp. 3617-3623 ◽  
Author(s):  
Hua Deng ◽  
Jianghua Wang ◽  
Robert Callender ◽  
W. J. Ray
Keyword(s):  
Aqueous Solution ◽  
Internal Bonding ◽  
Bond Stretching

The Fluorescence of Diamond and Raman Spectroscopy at High Pressures Using a New Design of Diamond Anvil Cell

1973 ◽  
Vol 27 (5) ◽  
pp. 377-381 ◽  
Author(s):  
D. M. Adams ◽  
S. J. Payne ◽  
K. Martin
Keyword(s):  
Raman Spectroscopy ◽  
Diamond Anvil Cell ◽  
High Pressures ◽  
Fluorescence Emission ◽  
Type I ◽  
High Pressure Cell ◽  
Scattering Geometry ◽  
Infrared And Raman Spectroscopy ◽  
Bond Stretching ◽  
Diamond Anvil

A new design of diamond anvil high pressure cell suitable for use in infrared and Raman spectroscopy is described. Its performance is demonstrated with particular reference to the pressure dependence of the infrared spectrum of K2PtCl6 and the Raman spectrum of W(CO)6. In contrast to earlier reports, in which forward scattering geometry was used, this design of cell is shown to be very suitable for Raman use in the 180° excitation mode. However, severe limitations are imposed by the fluorescence emission of diamond and of sapphire. Conditions under which the cell can be used for Raman work are summarized. New fluorescence and Raman features are reported for diamond. In particular, a band at 1730 cm−1 is characteristic of type I stones and may be due to C to N bond stretching at defect centers.

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