in [Toronto] .
Written in English
|Contributions||Toronto, Ont. University. Theses (M.Sc.)|
|LC Classifications||LE3 T525 MSC 1968 S36|
|The Physical Object|
|Number of Pages||198|
AB initio molecular orbital studies of CF3O2H, CF3O2F and CF2(OF)2. Journal of Molecular Structure , 49 (2), DOI: /(78) Heidi Rosenberg, John F. Olsen, James M. Howell. Cyanogen isocyanate and dicyanoether: ab initio studies of geometries and electronic by: Abstract. A series of non-empirical calculations on furan, pyrrole and 1,2,5-oxadiazole are reported in which the effect of polarisation functions added to the minimal 7s 3p basis on each atom is studied. The effect on these planar molecules is largely through theσ rather than theπ-system.A comparison with the results of work with scaled functions is by: Ab Initio Molecular Orbital Calculation for Optical and Electronic Properties Evaluation of Small and Medium Size Silicon Nano-Clusters Found in Silicon Rich Oxide Films. Néstor David Espinosa Torres. 1*, José Francisco Javier Flores Gracia. 1, José Alberto Luna López. 1, Juan Carlos Ramírez García. 2, Alfredo Morales Sánchez. 3. Ab initio molecular orbital calculations on H 2 NPH 2. The stereochemistry at nitrogen Authors contributing to RSC publications (journal articles, books or book chapters) do not need to formally request permission to reproduce material contained in this article provided that the correct acknowledgement is given with the reproduced material.
The molecular structure, interaction energy, and infrared spectrum of the linearly hydrogen bonded molecular complex of water and ammonia have been predicted by means of a series of ab initio molecular orbital calculations, at the level of second order Møller–Plesset perturbation theory, using the G** basis set. The calculated wavenumbers and intensities have been compared with. Ab initio molecular orbital calculations of the infrared spectra of interacting water molecules. Part 4. Interaction energies and band intensities of the complexes of water with carbon dioxide and nitrous oxide. Journal of Molecular Structure: THEOCHEM , (1), DOI: /S(09) using ab-initio molecular orbital calculations under Hartree-Fock level of theory and +G basis set has been discussed. The cation-anion and solute-solvent interactions by embedding an cation-anion cluster in cavity of dielectric continuum using isodensity polarizable continuum model (IPCM) have been taken into account. Minimum energy geometries, harmonic vibrational frequencies, and stepwise binding energies have been obtained for the cluster ions NO+.(H2O)(n), n = From systematic ab initio calculations an the lighter NO+.(H2O)(n) complexes (n = ) at MPn, CCSD, and CCSD(T) levels of electron correlation with different basis sets, it was found that the MP2/++G(2d,p) level of theory was reliable.
Molecular and electronic structure of 1-Naphtol: Ab initio molecular orbital and density functional study 1, nan2 and mar Abstract— The molecular vibrations of 1-Naphtol were investigated in polycrystalline sample, at room temperature, by FT- IR and FT-Raman spectroscopy. Additional Physical Format: Online version: Richards, W.G. (William Graham). Ab initio molecular orbital calculations for chemists. Oxford: Clarendon Press, Ab initio molecular orbital calculations for chemists. [W G Richards; John Anthony Horsley] Home. WorldCat Home About WorldCat Help. Search. Search Book: All Authors / Contributors: W G Richards; John Anthony Horsley. Find more information about: ISBN: X Abstract. By combining ab initio all-electron localized orbital and pseudopo-tential plane-wave approaches we report on calculations of the electron aﬃnity (EA) and the ionization potential (IP) of (5,5) and (7,0) single-wall carbon nan-otubes. The role played by ﬁnite-size eﬀects and nanotube termination has been.