Journal ArticleDOI
Molvib - A flexible program for force field calculations
TLDR
MOLVIB as discussed by the authors is a Fortran program for classical harmonic force field calculations on free and crystalline molecules, which is well suited for large overlay calculations and can handle different types of force fields.About:
This article is published in Journal of Molecular Structure.The article was published on 1990-03-01. It has received 654 citations till now. The article focuses on the topics: Cartesian coordinate system & Force field (chemistry).read more
Citations
More filters
Journal ArticleDOI
Density functional theory calculations and vibrational spectra of p‐bromonitrobenzene
TL;DR: In this paper, normal coordinate analysis based on density functional theory (DFT) using the standard B3LYP/6-31G method and basis set combination was applied to simulate infrared and Raman spectra of the title compound which showed reasonable agreement with the observed spectra.
Journal ArticleDOI
Molecular structure, vibrational spectra, HOMO, LUMO and NMR studies of 2,3,4,5,6-penta bromo toluene and bromo durene based on density functional calculations.
TL;DR: Thermodynamical properties like entropy heat capacity, zero point energy have been calculated for the title molecules and comparison of the simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes.
Journal ArticleDOI
Darstellung, Kristallstruktur und Normalkoordinatenanalyse der bindungsisomeren Pentachlororhodanoosmate(IV)
W. Preetz,M. Semrau +1 more
TL;DR: In this paper, the X-ray structure determination on single crystals of (Ph4As)2[OsCl5(NCS)] (monoclinic, space group P21/a, a = 18.872(2), b = 11.306(2)°, c = 22.619(1), β = 106.664°, Z = 4) reveals the complete ordering of complex anions.
Journal ArticleDOI
Molecular orbital studies (hardness, chemical potential, electronegativity and electrophilicity), vibrational spectroscopic investigation and normal coordinate analysis of 5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol.
TL;DR: Stability of the molecule arising from hyperconjugation and charge delocalization is confirmed by the natural bond orbital analysis (NBO), and the calculated HOMO and LUMO energy gap shows that charge transfer occurs within the molecule.
Journal ArticleDOI
Structural and vibrational properties of pentabromophenol and pentafluorophenol: A spectroscopic investigation using density functional theory
TL;DR: In this article, Fourier transform Raman and Fourier Transform infrared spectra were measured in the spectral range 3500-100 cm−1 and 4000-400cm−1, respectively, for Pentabromophenol and Pentafluorophenol (PFP).
References
More filters
Journal ArticleDOI
Vibrational analysis of the n-paraffins—II
Journal ArticleDOI
Normal Coordinates: General Theory, Redundant Coordinates, and General Analysis Using Electronic Computers
TL;DR: A system of doing normal coordinate analysis is described which is better suited for use with electronic computers than are current methods and the advantage of using linear potential constants in strained and constrained systems is retained.
Journal ArticleDOI
Ab initio calculation of the force field of ethylene
Peter Pulay,Wilfried Meyer +1 more
TL;DR: In this paper, the force field of ethylene has been determined by the force method from SCF-MO wavefunctions using a 73 3 + 1 Gaussian lobe basis set.
Journal ArticleDOI
A new damped least-squares method for the calculation of molecular force fields
TL;DR: In this article, a modified Gauss method for the calculation of molecular force fields from spectroscopic data is presented, which is capable of overcoming many of the frequently occurring convergence problems in least-squares force field optimization.
Journal ArticleDOI
Calculation of inertia defect: Part IV. Ethylene-type molecules
TL;DR: In this paper, the Coriolis coupling constants and the contributions to the inertia defect from individual vibrational modes are evaluated by using the force constants and fundamental frequencies taken from the literature.