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, physicochemical properties and third-order optical nonlinearities of cadmium (II) dibromide l - Proline monohydrate for optical limiting application
TL;DR: In this paper, a single crystal of Cadmium (II) dibromide l - Proline monohydrate (CBLPM) has been synthesized and the crystal was grown from solution by room temperature slow evaporation method.
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Consequence of Proton Transfer and Hydrogen Bonding Interactions on the Molecular, Vibrational and Biological Properties of the Novelly Synthesized Antibacterial Compound bis-(4-Dimethylaminopyridinium) bis-(3, 5-Dinitrobenzoate) Monohydrate using DFT Study
J. Deephlin Tarika,A. Rathika,Arun Kumar,X.D. Divya Dexlin,D. Deva Jayanthi,T. Joselin Beaula +5 more
TL;DR: In this article , a proton transfer compound bis-(4-Dimethylaminopyridinium) bis-(3,5-Dinitrobenzoate) Monohydrate was synthesized and characterized by spectroscopic techniques with the aid of quantum chemical computations.
Journal ArticleDOI
Synthesis and structural study of ethylmethylsilanediol by quantum chemical calculations and IR and Raman spectroscopies
TL;DR: In this paper, the authors reported the first records of the IR and Raman spectra of a small alkylsilanediol (EMSD) molecule that have been thoroughly analyzed and completely assigned with the support of DFT calculations.
Journal ArticleDOI
Normal co-ordinate analysis of 1, 8-dibromooctane
TL;DR: In this paper, a detailed vibrational analysis in terms of assignment of Fourier transform infrared (FT-IR) and Raman bands of this molecule using normal co-ordinate calculations has been done.
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Analysis of vibrational spectra of 2‐fluoro‐6‐nitrotoluene based on density functional theory calculations
V. Krishnakumar,S. Dheivamalar +1 more
TL;DR: In this paper, the conformational behavior and structural stability of 2-fluoro-6-nitrotoluene (FNT) were investigated by utilizing density functional theory (DFT) with the standard B3LYP/6-311 + G** method and basis set combinations.
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.
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.
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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.