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Computation of geometries and frequencies of singlet and triplet nitromethane with density functional theory using Gaussian-type orbitals

✍ Scribed by Branko S. Jursic

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
146 KB
Volume
64
Category
Article
ISSN
0020-7608

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✦ Synopsis

The results of computational studies of the structures, energies, dipole moments, and infrared spectra for singlet and triplet nitromethane are presented. Five Ž . Ž . different hybrid B HandH, BHandHLYP, B3LYP, B3P86 and B3PW91 , local SVWN , Ž . Ž . and nonlocal BLYP density functional theory DFT methods were used in this study with various sizes of a Gaussian-type basis set. The obtained results were compared to Ž . Ž . Hartree᎐Fock HF , second-order Møller᎐Plesset MP2 , and multiconfiguration self-Ž . consistent-field MCSCF ab initio calculations, as well as to the experimental results. The suitability of DFT methods to correctly reproduce experimental results is discussed.

📜 SIMILAR VOLUMES

Density functional investigation of the
Density functional investigation of the molecular geometries, harmonic vibrational frequencies, singlet-triplet energy separations, adiabatic ionization potentials, and electron affinities of XY2 (X = Si, Ge, Sn; Y = F, Cl) systems
✍ Emilia Sicilia; Marirosa Toscano; Tzonka Mineva; Nino Russo 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 147 KB 👁 2 views

The geometrical and spectroscopic parameters of SiF , SiCl , GeF , GeCl , SnF , and SnCl were determined using the linear combination of Gaussian-type orbitals᎐local spin 2 Ž . Ž . density LCGTO᎐LSD method and employing both the local LSD and nonlocal Ž . functionals NLSD for the exchange᎐correlati