Journal ArticleDOI
Molvib - A flexible program for force field calculations
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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
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Darstellung, Kristallstrukturen und spektroskopische Eigenschaften der Clusteranionen [(Mo6X 8i)(N3) 6a]2−; Xi = Cl, Br
TL;DR: In this paper, the octa-μ3-halogenohexazido-hexahedro-hexamolybdat (2−)-Anionen (Mo6X)(N3) are formed.
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Density functional and experimental studies on the FT-IR and FT-Raman spectra and structure of 2,6-diamino purine and 6-methoxy purine.
V. Krishnakumar,R. Ramasamy +1 more
TL;DR: The spectra were interpreted with the aid of normal coordinate analysis following full structure optimizations and force field calculations based on density functional theory (DFT) using standard B3LYP/6-31G* and B3-311+G** method and basis set combinations.
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PCM/TD-DFT analysis of 1-bromo-2,3-dichlorobenzene--a combined study of experimental (FT-IR and FT-Raman) and theoretical calculations.
TL;DR: It turns that the hybrid PBE1PBE functional with 6-311+G(d,p) basis provide reliable λ(max) when solvent effects are included in the model, and the NBO analysis reveals that the studied compound presents a structural characteristic of electron-transfer within the compound.
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A combined experimental and theoretical analysis on molecular structure and vibrational spectra of 2,4-dihydroxybenzoic acid
TL;DR: The vibrational frequencies of 2,4-DHBA were computed, and the detailed analysis of vibrational spectra was made on the basis of the potential energy distribution (PED) by combining experimental with theoretical data.
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Molecular structure, Normal Coordinate Analysis, harmonic vibrational frequencies, Natural Bond Orbital, TD-DFT calculations and biological activity analysis of antioxidant drug 7-hydroxycoumarin.
S. Sebastian,S. Sylvestre,D. Jayarajan,M. Amalanathan,K. Oudayakumar,T. Gnanapoongothai,T. Jayavarthanan +6 more
TL;DR: The change in electron density in the σ* and π* antibonding orbitals and stabilization energies E(2) have been calculated by Natural Bond Orbital (NBO) analysis to give clear evidence of stabilization originating in the hyperconjugation of hydrogen-bonded interaction.
References
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Vibrational analysis of the n-paraffins—II
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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.
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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.
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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.
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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.