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
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Synthesis, molecular modelling, FT-IR, Raman and NMR characterization, molecular docking and ADMET study of new nickel(II) complex with an N4-tetradentate thiosemicarbazone
TL;DR: The nickel(II) complex synthesized by using S-propyl-thiosemicarbazide and 2-amino-3,5-dibromobenzaldehyde has been shown to have the possibility to become a model molecule for drug development processes.
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Experimental and calculation aspects of vibrational spectra and optimized geometry of 2,3,4-tri-fluoro-benzoic acid dimer
TL;DR: The strong doubly hydrogen-bonded interface of the dimerized system is well demonstrated by the red shift in OH stretching frequency concomitant with the elongation of bond length.
Journal ArticleDOI
A combined experimental and theoretical study on vibrational spectra of 2-acetylpyridine.
TL;DR: Theoretical calculations indicate the cis conformer of 2-acetylpyridine is most stable Though this conformation was seldom found in the crystal structures of coordinated compounds, based on the stable conformer comprehensive assignments of the experimental bands are made.
Journal ArticleDOI
Dimethylsilanediol: Structure and vibrational spectra by IR and Raman spectroscopies and quantum chemical calculations
TL;DR: In this paper, a thorough quantum chemical analysis allowed us to identify two different conformations that represent minima in the potential energy surface (PES) of the molecule, depending on the relative orientation that the OH groups would adopt respect each other.
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An experimental and theoretical study of the molecular structure and vibrational spectra of iodotrimethylsilane (SiIMe3).
Manuel Montejo,Sarah L. Hinchley,A. Ben Altabef,A. Ben Altabef,Heather E. Robertson,Francisco Partal Ureña,David W. H. Rankin,Juan Jesús López González +7 more
TL;DR: The gas-phase molecular structure of iodotrimethylsilane (ITMS) has been determined from electron diffraction data and Infrared and Raman spectra have been completely assigned.
References
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Vibrational analysis of the n-paraffins—II
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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.
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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.
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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.
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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.