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
Theoretical study of the structure and vibrational spectra of chromyl perchlorate, CrO2(ClO4)2
TL;DR: A structural and vibrational theoretical study for chromyl perchlorate is presented in this article, where the density functional theory (DFT) has been used to study its structure and vibration properties.
Journal ArticleDOI
A combined experimental and theoretical studies on FT-IR, FT-Raman and UV-vis spectra of 2-chloro-3-quinolinecarboxaldehyde.
TL;DR: The results show that charge in electron density (ED) in the π(∗) antibonding orbitals and E((2)) energies confirms the occurrence of ICT (intra-molecular charge transfer) within the molecule.
Journal ArticleDOI
Ab initio, DFT, HOMO–LUMO and Natural Bond Orbital analyses of the electronic structure of 2-mercapto-1-methylimidazole
TL;DR: In this article, the Fourier transform Raman and Fourier Transform infrared spectra of 2-mercapto-1-methylimidazole have been recorded.
Journal ArticleDOI
An experimental and computational approach to electronic and optical properties of Diglycine barium chloride monohydrate crystal: Applications to NLO and OLED
TL;DR: In this article, a diglycine barium chloride monohydrate was synthesized and characterized by the 13C and 1H NMR spectroscopy and single crystal X-ray structural studies with a detailed analysis of Hirshfeld surface and fingerprint plots facilitating the interactions within the crystal structure.
Journal ArticleDOI
FT IR, FT-Raman spectra and chemical computations of herbicide 2-phenoxy propionic acid--a DFT approach.
T. Joselin Beaula,C. James +1 more
TL;DR: FT IR and FT Raman spectra of herbicidal molecule 2-phenoxy propionic acid have been recorded and analyzed with the aid of normal coordinate analysis and DFT methods and the most stable geometry has been determined.
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.