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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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Molecular structure, spectroscopic (FT-IR, FT-Raman) studies and first-order molecular hyperpolarizabilities, HOMO-LUMO, NBO analysis of 2-hydroxy-p-toluic acid.
TL;DR: Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond analysis and results show that charge in electron density (ED) in the σ(*) antibonding orbitals and E((2)) energies confirms the occurrence of ICT within the molecule.
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Coupled-cluster and density functional calculations of the molecular structure, infrared spectra, Raman spectra, and harmonic force constants for methanol
TL;DR: In this paper, the molecular structure and the harmonic force field of methanol were carried out to obtain high-level benchmark data, and the results were compared with calculations based on second-order Moller-Plesset, the Hartree-Fock (HF) and the non-local density functional methods, and with experimental results.
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Structural and vibrational investigation on species derived from the cyclamic acid in aqueous solution by using HATR and Raman spectroscopies and SCRF calculations
Alicia Beatriz Brizuela,Ana Beatriz Raschi,María V. Castillo,Lilian Davies,Elida Romano,Silvia Antonia Brandán +5 more
TL;DR: In this article, aqueous solutions at different molar concentrations of cyclamate in water were completely characterized by HATR (Horizontal Attenuated Total Reflectance) and Raman spectroscopies.
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Experimental and theoretical vibrational investigation on the saccharinate ion in aqueous solution.
Alicia Beatriz Brizuela,Elida Romano,Alisia Yurquina,Silvano Locatelli,Silvia Antonia Brandán +4 more
TL;DR: The density functional theory calculations were combined with Pulay's scaled quantum mechanics force field (SQMFF) methodology in order to fit the theoretical frequency values to the experimental ones and an agreement between theoretical and available experimental results was found.
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Structural and vibrational analyses of 2-(2-benzofuranyl)-2-imidazoline
TL;DR: In this paper, the authors have studied 2-(2-benzofuranyl)-2-imidazoline (BFI) and characterized it by using infrared and Raman spectroscopies.
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.