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
Hydrogen bonding interactions on molecular properties of pesticidal compound 4-nitrophthalic acid: experimental density functional theory computations, electron localized function, localized orbital locator analysis and molecular docking scrutiny
TL;DR: In this article , Nitrophenolic compounds can accumulate in the soil as a result of hydrolysis of several insecticides such asparathion, methyl parathion and fenitrothion which can cause propitious effects to the biological systems.
Journal ArticleDOI
Three-photon absorption and vibrational spectroscopic study of 2-methylamino-5-chlorobenzophenone.
TL;DR: The vibrational spectral analysis and three-photon absorption properties of an organic material of 2-methylamino-5-chlorobenzophenone and the geometry and harmonic vibrational wavenumbers are calculated with the help of B3LYP density functional theory method.
Journal ArticleDOI
Spectroscopic Aspects, Structural Elucidation, Vibrational and Electronic Investigations of 2-Methoxy-1,3-Dioxolane: An Interpretation Based on DFT and QTAIM Approach
Prabaharan A,Xavier +1 more
TL;DR: The kinetic stability of the molecule has been determined from the frontier molecular orbital (FMO) energy gap and the temperature dependence thermodynamic properties and magnetic susceptibility of MDOL were calculated with the help of DFT/ B3LYP method using 6-311++G(d,p) basis set.
Vibrational spectroscopic investigation on propylthiouracil
TL;DR: In this paper, a complete vibrational assignment aided by the theoretical harmonic frequency analysis has been proposed, and the harmonic vibrational frequencies calculated have been compared with experimental FTIR and FT Raman spectra.
Journal ArticleDOI
Vibrational and electronic properties of 4′-halomethyl-2-biphenylcarbonitrile compounds
TL;DR: In this article, the structural, vibrational and electronic properties of the 4′-bromomethyl-2-biphenyl carbonitrile (BMBP) and 4′fluoromethynyl-1-2-, 2.5-carbonitrile compounds were studied using experimental and theoretical methods.
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.