The choice of the optimal basis set for the 4th period atoms from Cu to Kr in SCF LCAO MO calculations on complex inorganic molecules

1973 ◽  
Vol 13 (4) ◽  
pp. 705-707
Author(s):  
S. P. Dolin ◽  
B. F. Shchegolev ◽  
N. M. Klimenko ◽  
E. L. Rozenberg ◽  
M. E. Dyatkina
Keyword(s):  
Basis Set ◽  
Mo Calculations ◽  
Optimal Basis ◽  
Inorganic Molecules ◽  
Lcao Mo

A contribution to gas phase ionization of para-hydroxybenzoic acid: An LCAO-MO-SCF treatment

1988 ◽  
Vol 53 (4) ◽  
pp. 665-670 ◽  
Author(s):  
Stanislav Böhm ◽  
Josef Kuthan
Keyword(s):  
Gas Phase ◽  
Basis Set ◽  
Hydroxybenzoic Acid ◽  
Carboxylic Group ◽  
Mo Calculations ◽  
Gas Phase Acidity ◽  
Mndo Calculations ◽  
Phenolic Group ◽  
Semi Empirical ◽  
Lcao Mo

By means of the ab initio MO calculations using the STO-3G basis set augmented with diffuse p functions accompanied by semi-empirical MNDO calculations, it is demonstrated that the carboxylic group ionization in the isodesmy (A), X = p-OH, is energetically preferred to the phenolic group ionization in the process (B). The reasons of the earlier incorrect interpretations regarding the gas phase acidity of p-hydroxybenzoic acid (a,s-II) are discussed.

scholarly journals Topological Effect on MO Energies, IX. On Topologically Related 1,4-Dibora-2,3-diazarine and 1,4-Dibora-2,5-diazarine

1984 ◽  
Vol 39 (8) ◽  
pp. 1053-1057 ◽  
Author(s):  
loan Motoc ◽  
Oskar E. Polansky
Keyword(s):  
Basis Set ◽  
Complete Agreement ◽  
Mo Calculations ◽  
Symmetry Constraint ◽  
Topological Effect ◽  
Equilibrium Geometries

AbstractMinimal STO-NG (N = 3, 4 and 6 ) basis set non-empirical HF SCF MO calculations have been performed for topologically related 1,4-dibora-2,3-diazarine (S) and 1,4-dibora-2,5-diazarine (T). The equilibrium geometries of these S and T isomers have been computed by symmetry-constraint geometry optimizations using the STO-3G basis set. The calculations lead to the prediction that: i) the T isomer is about 48 kJ/mole less stable than the S isomer, and ii) the π -MO energy patterns of the S and T isomers are in complete agreement with the TEMO theorem, while the bonding σ-MO eigenvalues exhibit four inversion points.

Etude théorique de la structure et de la réactivité de l'anion du pentazole

1983 ◽  
Vol 61 (7) ◽  
pp. 1435-1439 ◽  
Author(s):  
Minh-Tho Nguyen ◽  
Michel Sana ◽  
Georges Leroy ◽  
Jose Elguero
Keyword(s):  
Molecular Nitrogen ◽  
Activation Energies ◽  
Basis Set ◽  
Etude Théorique ◽  
Mo Calculations ◽  
Étude Théorique ◽  
Azide Ion ◽  
Synthetic Target ◽  
Stable Structures

"Abinitio" LCAO-SCF-MO calculations using the 4-31G basis set were carried out in order to study the supersystem [Formula: see text]. The three possible stable structures (azide ion + molecular nitrogen, pentazene ion, and pentazole ion) and their reactions paths were calculated. The pentazole anion is less stable than the reagents [Formula: see text], but much more stable than the pentazene anion; it could constitute a reasonable synthetic target. The activation energies of the different paths were compared with those of the neutral supersystem N5H.

Semiempirische SCF-LCAO-MO-Rechnungen als Zuordnungshilfe für 13C-chemische Verschiebungen / Semiempirical SCF-LCAO-MO-calculations as an Aid for the 13C-shift Determination

1975 ◽  
Vol 30 (9) ◽  
pp. 1185-1187 ◽  
Author(s):  
H. Sterk ◽  
H. W. Schmidt
Keyword(s):  
Charge Density ◽  
Chemical Shifts ◽  
Mo Calculations ◽  
Linear Relationships ◽  
Lcao Mo

It has been shown that charge density- and bondorder values in different linear relationships can build up a basis for the calculation of 13C-chemical shifts. This could be an aid for the assignement of different 13C signals

The structure and energetics of low-lying states of RCO and RNN free radicals

1977 ◽  
Vol 55 (5) ◽  
pp. 863-868 ◽  
Author(s):  
N. Colin Baird ◽  
Harish B. Kathpal
Keyword(s):  
Experimental Data ◽  
Free Radicals ◽  
Hydrogen Atom ◽  
Ab Initio ◽  
Open Shell ◽  
Basis Set ◽  
Basis Sets ◽  
Mo Calculations ◽  
Decomposition Products ◽  
Ab Initio Mo Calculations

The important geometrical variables in the structures of the lowest 2A′ and 2A′′ states of the free radicals HCO, CH3CO, NH2CO, HNN, and CH3NN have been determined by ab initio MO calculations using the STO-3G basis set. The energy differences between the states, and the energies of the radicals relative to their decomposition products and relative to their hydrogen atom addition products, are reported using both STO-3G and 4-31G basis sets in the restricted open-shell calculations. The trends in these results and their relation to available experimental data are discussed.

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