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
Citations
More filters
Journal ArticleDOI
Quantum chemical computations, vibrational spectroscopic analysis and antimicrobial studies of 2,3-Pyrazinedicarboxylic acid.
TL;DR: DFT calculations at B3PW91 level with 6-311G (d) basis sets were carried out for 2,3-Pyrazinedicarboxylic acid to analyze in detail the equilibrium geometries and vibrational spectra, revealing that the optimized geometry closely resembles the experimental XRD data.
Journal ArticleDOI
Synthesis, crystal structure and theoretical studies of a Schiff base 2-[4-hydroxy benzylidene]-amino naphthalene
C. Arunagiri,Annamalai Subashini,M. Saranya,P. Thomas Muthiah,Kaliyaperumal Thanigaimani,I. Abdul Razak +5 more
TL;DR: The calculated HOMO and LUMO energy reveals that the charge transfer occurs within the molecule, and the molecule contains a molecule of a Schiff base.
Journal ArticleDOI
Theoretical study of the infrared spectrum of 5-phenyl-1,3,4-oxadiazole-2-thiol by using DFT calculations
TL;DR: In this paper, a structural and vibrational study for 5-phenyl-1,3,4-oxadiazole-2-thiol was carried out using the infrared (IR) spectrum and theoretical calculations.
Journal ArticleDOI
Vibrational study of tolazoline hydrochloride by using FTIR-Raman and DFT calculations.
TL;DR: Quantum mechanical calculations have been carried out in order to study the tolazoline hydrochloride theoretical structure and vibrational properties and an agreement between theoretical and available experimental results was found.
Journal ArticleDOI
Spectroscopic properties, NLO, HOMO–LUMO and NBO of maltol
TL;DR: The first order hyperpolarizability (βo) and related properties (β, αo and Δα) of both maltol shows that the molecules are an attractive molecule for future applications in non-linear optics.
References
More filters
Journal ArticleDOI
Vibrational analysis of the n-paraffins—II
Journal ArticleDOI
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.
Journal ArticleDOI
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.
Journal ArticleDOI
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.