Journal ArticleDOI
Molvib - A flexible program for force field calculations
Reads0
Chats0
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
Conformational stability, vibrational spectra, NLO properties, NBO and thermodynamic analysis of 2-amino-5-bromo-6-methyl-4-pyrimidinol for dye sensitized solar cells by DFT methods.
TL;DR: The calculated HOMO and LUMO energies show that, the charge transfer occurs within the molecule and the solvent effects have been calculated using TD-DFT and the results are in good agreement with experimental measurements.
Journal ArticleDOI
Molecular structure, vibrational spectral studies of pyrazole and 3,5-dimethyl pyrazole based on density functional calculations.
TL;DR: The observed and calculated frequencies are found to be in good agreement and the complete vibrational assignments are performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanical (SM) method.
Journal ArticleDOI
Conformational stability, spectroscopic (FT-IR, FT-Raman and UV-Vis) analysis, NLO, NBO, FMO and Fukui function analysis of 4-hexylacetophenone by density functional theory.
S. Saravanan,V. Balachandran +1 more
TL;DR: Stability of the molecule arising from hyper conjugative interaction and charge transfer delocalization has been analyzed using natural bond orbital (NBO) analysis and electrophilic and nucleophilic descriptors of the title molecule have been calculated.
Journal ArticleDOI
Vibrational spectroscopic investigations, first hyperpolarizability, HOMO-LUMO and NMR analyzes of p-fluorobenzonitrile.
TL;DR: The UV-Vis spectral analysis of PFBN has also been done which confirms the charge transfer ofPFBN and the calculated HOMO and LUMO energies shows that charge transfer occur within molecule.
Journal ArticleDOI
Vibrational assignments of 2-iodopyridine.
TL;DR: A review of the vibrational assignments for 2-iodopyridine has been proposed based on the FT-Raman and IR spectral measurements, demonstrating that the LANL2DZ basis set (with effective core potential representations of electrons near the nuclei for post-third row atoms) is suitable for 2
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.