Atomic Orbitals (AO) and Molecular Orbitals (MO)

1980 ◽  
pp. 150-160
Author(s):  
Rudolf Zahradník ◽  
Rudolf Polák
Keyword(s):  
Molecular Orbitals ◽  
Atomic Orbitals

The Fock Matrix Analysis for Atomic Orbitals in Molecular Orbitals II. The Electronic Structure of N2Molecules

2008 ◽  
Vol 55 (1) ◽  
pp. 97-102 ◽  
Author(s):  
Wen-Yi Hsu ◽  
Hsing-Yi Lee ◽  
Shao-Pin Wang ◽  
Tse-Chiang Chang
Keyword(s):  
Electronic Structure ◽  
Molecular Orbitals ◽  
Matrix Analysis ◽  
Atomic Orbitals

Molecular Orbitals and the Wave Equation

2013 ◽  
Vol 798-799 ◽  
pp. 75-78
Author(s):  
Cai Xia Xu ◽  
Zhi Ping Huang ◽  
Qi Ping Fan ◽  
Wen Yu Zhang ◽  
Hong Yi Wu ◽  
...  
Keyword(s):  
Wave Function ◽  
Wave Equation ◽  
Molecular Orbital ◽  
Molecular Orbitals ◽  
Nodal Plane ◽  
Atomic Orbitals ◽  
Insight Into

A molecular orbital is the wave function for the electron, and it extends over the entire molecule. When considering the possible reactions of a molecule, molecular orbitals are required to be known. This paper gives insight into the nature of molecular orbitals and nodal plane, also explain why certain atomic orbitals “missing” in molecular orbitals.

THE USE OF THE HELLMANN–FEYNMAN THEOREM TO CALCULATE MOLECULAR ENERGIES

1960 ◽  
Vol 38 (11) ◽  
pp. 2117-2127 ◽  
Author(s):  
Richard F. W. Bader
Keyword(s):  
Variational Method ◽  
Variational Methods ◽  
Present Method ◽  
Molecular Orbitals ◽  
Internuclear Separation ◽  
Electron Densities ◽  
Empirical Expression ◽  
Atomic Orbitals ◽  
Helium Atoms ◽  
Feynman Theorem

The Hellmann–Feynman theorem has been employed to calculate the repulsion between two helium atoms and the molecular energies of H2 and H3. The method of molecular orbitals was used to determine the necessary expressions for the electron densities. The screening constants of the atomic orbitals comprising the molecular orbitals were treated as functions of the internuclear separation according to an empirical expression which duplicates very closely the "best" values for these parameters as determined by the variational method. The results of the calculations indicate that the present method is capable of yielding estimates of molecular energies which are comparable to those obtained by the more elaborate and time-consuming variational methods.

Photoelectron spectra of halogenated ethylenes

1970 ◽  
Vol 315 (1522) ◽  
pp. 323-338 ◽  
Keyword(s):  
Bond Length ◽  
Vibrational Structure ◽  
Molecular Orbitals ◽  
Ionization Potentials ◽  
Photoelectron Spectra ◽  
Electronic Transitions ◽  
Parent Molecule ◽  
Atomic Orbitals

Photoelectron spectra of chloro-, fluoro- and chlorofluoroethylenes have been measured. Ionization potentials in the range 6 to 21 eV have been determined, and vibrational structure associated with many of the electronic transitions has been interpreted in terms of vibrations of the ion and correlated with those of the parent molecule. The various ionization potentials have been associated with specific orbitals such as the C=C π orbital, and molecular orbitals derived from the p atomic orbitals of halogens. Variations in these ionization potentials have been discussed in relation to inductive and conjugative effects of the halogen substituents. Some observed differences between the spectra of the chloro- and fluoroethylenes have been considered in relation to possible mechanisms of the changes in bond length consequent upon ionization.

Invariant atomic orbitals by radial moment analysis of accurate molecular orbitals

2009 ◽  
Vol 6 (S6) ◽  
pp. 221-229
Author(s):  
Louis Chopin Cusachs ◽  
Haven Scott Aldrich
Keyword(s):  
Molecular Orbitals ◽  
Moment Analysis ◽  
Atomic Orbitals ◽  
Radial Moment

Atomic orbitals with angularly dependentZeffto be used in molecular orbitals calculations

1961 ◽  
Vol 4 (3) ◽  
pp. 193-197 ◽  
Author(s):  
E. Scrocco ◽  
J. Tomasi
Keyword(s):  
Molecular Orbitals ◽  
Atomic Orbitals

scholarly journals X-Ray photoelectron study of actinide (Th, U, Pu, Am) nitrates

2003 ◽  
Vol 18 (2) ◽  
pp. 31-35 ◽  
Author(s):  
Yury Teterin ◽  
Anton Teterin ◽  
Nikolay Yakovlev ◽  
Igor Utkin ◽  
Kirill Ivanov ◽  
...  
Keyword(s):  
Binding Energy ◽  
Energy Range ◽  
Photoelectron Spectroscopy ◽  
Molecular Orbitals ◽  
Spectral Structure ◽  
X Ray ◽  
Atomic Orbitals ◽  
Photoelectron Study ◽  
Actinide Ions ◽  
Outer Valence

In this work an X-ray photoelectron spectroscopy study of nitrates Th(NO3)4.4H2O UO2(NO3)2-nH2O, Pu(NO3)4-nH2O, and Am(NO3)2.nH2O was done in the binding energy range from 0 to 1000 eV in order to draw a correlation of the fine spectral structure parameters with the actinide ions oxidation states close environment structure, and chemical bond nature. The linearity of the dependence of the An5fn line intensity on the number n5f of the An5f electrons was proven to remain up to the Am3+ ion with the electron configu5fra-tion{Rn 5f6. The spectral structure in the binding energy range from 0 to ~ 15 eV was associated with the formation of the outer valence molecular orbitals due to the interaction of the An6d-, 7s, 5f - O2p electrons, and the fine spectral structure in the binding energy range from ~ 15 to ~50 eV - with the formation of the inner valence molecular orbitals due to the interaction of the An6p - O2s electrons from the filled neighboring atomic orbitals of actinide and oxygen in the studied compounds. The fine structure of the core level electron spectra in the binding energy range from ~50 to 1000 eV was shown to correlate with the actinide ion oxidation state.

The electronic structure of the oxygen molecule

1951 ◽  
Vol 210 (1101) ◽  
pp. 224-245 ◽  
Keyword(s):  
Electronic Structure ◽  
Interaction Energy ◽  
Critical Analysis ◽  
Electronic States ◽  
Molecular Orbitals ◽  
Oxygen Molecule ◽  
Atomic Orbitals ◽  
Modified Method ◽  
New States

Energies of excitation of different electronic states of the oxygen molecule are calculated by the method of antisymmetrized molecular orbitals (ASMO). These are compared with the observed spectrum. It is found that the ASMO theory is most disappointing. The reasons for the failure of the method are analyzed. As a result of this critical analysis, a modified method is proposed which is found to be very successful. The basis of this modification is that the approximation of using atomic orbitals should be made only in evaluating the interaction energy of the constituent atoms of a molecule, and not to assess their isolated term values. As a corollary, the location of two new states of the oxygen molecule is predicted.

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