Valence force field-based Monte Carlo bond-rotation method for the determination of sp2-bonded carbon structures

Abstract An empirical constraint for the determination of the force constants of a General Valence Force Field for the tetrahedral halides with the general formula AX4n (where A = an element of the groupe II, III, IV, V and VI; X = F, Cl, Br and I and n = +1, 0, -1 and -2) is presented. The model is defined by a constant value of the parameter p= (ft -ftt) / (ft + 3ftt). The optimum value, p = 0.73, obtained for the mixed halides of chlorobromomethane is compared with those calculated from other force fields commonly used.

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Champ de force de valence et modes normaux de vibration de la glycylglycine et du monochlorhydrate monohydrate de glycylglycine

Canadian Journal of Chemistry ◽

10.1139/v74-378 ◽

1974 ◽

Vol 52 (14) ◽

pp. 2590-2602 ◽

Cited By ~ 14

Author(s):

Christian Destrade ◽

Eliane Dupart ◽

Monique Joussot-Dubien ◽

Chantal Garrigou-Lagrange

Keyword(s):

Solid State ◽

Force Field ◽

Vibrational Spectra ◽

Molecular Conformation ◽

Normal Modes ◽

Valence Force ◽

Valence Force Field ◽

Modes Of Vibration

The valence force field and normal modes of vibration of α-glycylglycine have been calculated using the vibrational spectra of ten isotopic derivatives, selectively labeled with deuterium or nitrogen-15. It is shown that this force field permits the determination of the frequencies of glycylglycine-hydrochloride in the solid state, despite a structure very different from that of the zwitterion. The agreement is particularly satisfying for those modes of vibration most sensitive to molecular conformation. It is thus possible to use this type of calculation to determine the conformation of an oligopeptide.

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A valence force field-Monte Carlo algorithm for quantum dot growth modeling

2017 International Conference on Numerical Simulation of Optoelectronic Devices (NUSOD) ◽

10.1109/nusod.2017.8010019 ◽

2017 ◽

Author(s):

Daniele Barettin ◽

Morten Willatzen ◽

Shima Kadkhodazadeh ◽

Alessandro Pecchia ◽

Matthias Auf der Maur ◽

...

Keyword(s):

Monte Carlo ◽

Quantum Dot ◽

Force Field ◽

Growth Modeling ◽

Monte Carlo Algorithm ◽

Valence Force ◽

Valence Force Field

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Structure determination of propanal by joint analysis of gas electron diffraction, microwave and infrared spectroscopy, including constraints and a valence force field from geometry relaxed ab-initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(84)80187-8 ◽

1984 ◽

Vol 116 (1-2) ◽

pp. 99-118 ◽

Cited By ~ 33

Author(s):

P. Van Nuffel ◽

L. Van Den Enden ◽

C. Van Alsenoy ◽

H.J. Geise

Keyword(s):

Infrared Spectroscopy ◽

Electron Diffraction ◽

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Structure Determination ◽

Joint Analysis ◽

Valence Force ◽

Valence Force Field

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Schwingungsspektren und Kraftkonstanten der Hexacyano-Komplexe des Mangan(I), Technetium(I) und Rhenium(I) / Vibrational Spectra and Force Constants of the Hexacyano Complexes of Mangan(l), Technicium(I) and Rhenium(l)

Zeitschrift für Naturforschung A ◽

10.1515/zna-1972-8-905 ◽

1972 ◽

Vol 27 (8-9) ◽

pp. 1193-1196 ◽

Cited By ~ 8

Author(s):

W. Krasser ◽

K. Schwochau

Keyword(s):

Force Field ◽

Raman Spectra ◽

Vibrational Spectra ◽

Point Group ◽

Force Constants ◽

Irreducible Representations ◽

Infrared And Raman Spectra ◽

Valence Force ◽

Valence Force Field ◽

Complex Salts

The infrared and Raman spectra of the complex salts K5[Mn(CN)6], K5[Tc(CN)6] and K5[Re(CN)s] have been recorded in the range from 4000 to 40 cm-1. All expected fundamental vibrations have been observed and could be assigned to the irreducible representations of the symmetry point group Oh . The calculation of the force constants is based on the concept of the generalized valence force field. The low CN-valence force constants indicate the relatively strong Π-bonding character of the metal carbon bond, which is especially pronounced for K5[Tc(CN)6).

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