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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Synthesis and vibrational analysis of N‐(2′‐Furyl)‐Imidazole
TL;DR: The N-(2′-furyl)-imidazole (1) has been prepared and characterized using infrared, Raman and multidimensional nuclear magnetic resonance spectroscopies as discussed by the authors.
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Spectroscopic studies (FTIR, FT-Raman and UV-Visible), normal coordinate analysis, NBO analysis, first order hyper polarizability, HOMO and LUMO analysis of (1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine molecule by ab initio HF and density functional methods.
S. Muthu,G. Ramachandran +1 more
TL;DR: Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using Natural Bond Orbital (NBO) analysis and the HOMO and LUMO energy gap reveals that the energy gap reflects the chemical activity of the molecules.
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Vibrational spectroscopic (FTIR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charge analyses of 2-ethylimidazole based on Hartree-Fock and DFT calculations.
TL;DR: Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis, HOMO and LUMO analysis, Mulliken's charge analysis and several thermodynamic properties have been calculated.
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Spectroscopic (FTIR, FT-Raman, 13C and 1H NMR) investigation, molecular electrostatic potential, polarizability and first-order hyperpolarizability, FMO and NBO analysis of 1-methyl-2-imidazolethiol.
R. John Xavier,P. Dinesh +1 more
TL;DR: Experimental and theoretical study on the molecular structure and vibrational spectra of 1-methyl-2-imidazolethiol (MIME) were presented and chemical shifts of the molecule in chloroform solvent calculated using the Gauge-Independent Atomic Orbital (GIAO) method are found to be in good agreement with experimental values.
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Modelling the vibrational behaviour of the cyclic carboxylic acid dimer. SQM force field of the formic acid dimer
Ilse Wolfs,Herman O. Desseyn +1 more
TL;DR: In this paper, the vibrational behavior of cyclic carboxylic acid dimers is modelled through the scaled quantum mechanical (SQM) force field of the cyclic formic acid dimer, and the results indicate that the SQM force field technique is very well applicable to hydrogen bonded molecules.
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.