ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The results of computational studies of the structures, energies, dipole moments, and infrared spectra for singlet and triplet nitromethane are presented. Five different hybrid (B HandH, BHandHLYP, B3LYP, B3P86 and B3PW91), local (SVWN), 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 Hartree-Fock (HF), second-order Møller-Plesset (MP2), and multiconfiguration self-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. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64: 263-269, 1997
Additional Material:
3 Tab.
Type of Medium:
Electronic Resource
