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
Molecular structure, vibrational spectroscopic, NBO, HOMO–LUMO and Mulliken analysis of 4-methyl-3-nitro benzyl chloride
M. Arivazhagan,R. Kavitha +1 more
TL;DR: In this article, the FT-IR and FT-Raman spectra of 4-methyl-3-nitro benzyl chloride (MNBC) have been recorded in the range of 4000-400cm−1 and 3500-50 cm−1 respectively.
Journal ArticleDOI
Structural study and characterization of the dipeptide 2-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino) pentanoyl] amino] acetic acid by vibrational spectroscopy and DFT calculations
Patricio Leyton,Carolina Paipa,Andrés Berrios,Antonio Zárate,María V. Castillo,Silvia Antonia Brandán +5 more
TL;DR: In this article, the authors used density functional theory (DFT) and Pople's basis set to study the structure and vibrational properties of acetic acid and obtained a set of scaled force constants.
Journal ArticleDOI
Vibrational spectra of trimethylsilanol. The problem of the assignment of the SiOH group frequencies.
TL;DR: The geometry and force field of the open chain H3SiOH trimer is computed to model the change of the delta SiOH frequencies upon formation of the hydrogen-bonded polymers and predicts a significant shift of SiOH bending frequencies to the 1000-1200 cm(-1) range while those of SiOD to the 800-850 cm(- 1) range.
Journal ArticleDOI
Rotational isomers, vibrational assignments, HOMO-LUMO, NLO properties and molecular electrostatic potential surface of N-(2 bromoethyl) phthalimide
TL;DR: In this paper, the stable isomer of N-(2 bromoethyl) phthalimide (NBEP) was determined based on the predicted vibrational wavenumbers.
Journal ArticleDOI
Synthesis, crystal structures HOMO-LUMO analysis and DFT calculation of new complexes of p-substituted dibenzyltin chlorides and 1,10-phenanthroline.
TL;DR: Optimized geometrical parameters, harmonic vibrational frequencies, frontier molecular orbitals, and Fourier transforms infrared and Raman spectral studies were performed for analyzing and assigning the vibrations and to identify the functional groups.
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.