Journal ArticleDOI
Molvib - A flexible program for force field calculations
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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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Probing into the Outcome of Charge Transfer Interactions and Hyperconjugative Effect on the Antibacterial Molecule 4-Dimethylaminopyridine using Spectroscopic Elucidations and DFT Calculations
J.D. Deephlin Tarika,C.L. Shiny,X.D. Divya Dexlin,D. Deva Jayanthi,S. Antony,T. Joselin Beaula +5 more
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Darstellung, Kristallstrukturen, Schwingungsspektren und Normalkoordinatenanalyse von vier bindungsisomeren Trichlorotrirhodanoosmaten(IV)
M. Semrau,W. Preetz +1 more
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Vibrational analysis of Uhle's ketone and its oxidized tautomeric derivatives
Orsolya Egyed,Gábor Keresztury +1 more
TL;DR: In this paper, a case of disappearance of the usually strong, characteristic carbonyl band in infrared absorption spectrum of a fused three-ring compound, Uhle's ketone, on oxidation (dehydrogenation) is examined by means of the scaled quantum mechanical force field method using semiempirical AM1, ab initio RHF/3-21G, and density functional B3LYP/6-31G* calculations followed by full normal coordinate analysis.
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Exploration of structural insights, spectroscopic assignments of 4-amino-6-methyl-3-thioxo-3, 4-dihydro-1,2,4-triazin-5(2H) one
TL;DR: In this paper, the authors reported the structural insights, vibrational assignments and drug of 4-amino-6-methyl-3-thioxo-3, 4-dihydro-1,2,4-triazin-5(2H)-one (AMTDT) is an antimicrobial active agent.
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On the formation of 2- and 3-cyanofurans and their protonated forms in interstellar medium conditions: quantum chemical evidence
TL;DR: In this article , a series of properties including the proton affinity (PA) of furan and the two cyanofurans, the variations of enthalpy (ΔrH), entropy (δrS), and Gibbs free energy ( ΔrG) were studied at different temperatures (5 K, 10 K, 150 K and 298 K) and pressures (P = 1 atm and P = 10−5 atm) based on modern computational models (G2MP2, G3, G4MP2 and G4).
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.