An ab initio study of the planar hydrogen maleate ion with full geometry optimization

1983 ◽  
Vol 87 (11) ◽  
pp. 1839-1841 ◽  
Author(s):  
Philip George ◽  
Charles W. Bock ◽  
Mendel Trachtman
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Ab Initio Study ◽  
Full Geometry Optimization

scholarly journals Formation of carnosine - an ab initio study

2021 ◽  
pp. e1010
Author(s):  
Roman Boča ◽  
Beata Vranovičová
Keyword(s):  
Free Energy ◽  
Ab Initio ◽  
Equilibrium Constant ◽  
Configuration Interaction ◽  
Geometry Optimization ◽  
Molecular Properties ◽  
Rotational Analysis ◽  
Ab Initio Study ◽  
Full Geometry Optimization ◽  
Beta Alanine

Formation of carnosine from histidine and b-alanine is studied by ab initio MO-LCAO-SCF method followed by the perturbative configuration interaction (MP2) in vacuo. After the full geometry optimization at the SCF level, the molecular properties were evaluated and followed by the vibrational-rotational analysis. Consequently, the energy, entropy and free energy were evaluated for the reactants and products of the reaction histidine + beta-alanine = carnosine + H2O and finally the equilibrium constant was enumerated.

ChemInform Abstract: AN AB INITIO STUDY OF THE PLANAR HYDROGEN MALEATE ION WITH FULL GEOMETRY OPTIMIZATION

1983 ◽  
Vol 14 (35) ◽  
Author(s):  
P. GEORGE ◽  
C. W. BOCK ◽  
M. TRACHTMAN
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Ab Initio Study ◽  
Full Geometry Optimization

Ion solvation by dipolar aprotic solvents. An ab initio study

1987 ◽  
Vol 52 (1) ◽  
pp. 6-13 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ion Solvation ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Solvation Energies ◽  
Dipolar Aprotic Solvents ◽  
Complete Geometry Optimization

The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.

scholarly journals Desymmetrization in geometry optimization: application to an ab initio study of copper(I) hydration

2020 ◽  
Vol 92 (10) ◽  
pp. 1643-1654
Author(s):  
Cory C. Pye ◽  
Daniel C. M. Whynot ◽  
Christopher R. Corbeil ◽  
Darren J. W. Mercer
Keyword(s):  
Irreducible Representation ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Coordination Number ◽  
Energy Surface ◽  
Geometry Optimization ◽  
Symmetry Reduction ◽  
Stationary Points ◽  
Ab Initio Study

AbstractGroup theoretical arguments are used to find the subgroup corresponding to symmetry reduction along a particular irreducible representation of a group. The results are used to guide the search for stationary points on the potential energy surface of hydrated copper(I) ion at the HF/6-31G∗, HF/6-31+G∗, HF/6-311+G∗, MP2/6-31G∗, MP2/6-31+G∗, MP2/6-311+G∗, B3LYP/6-31G∗, B3LYP/6-31+G∗, and B3LYP/6-311+G∗ levels. The better levels give the most stable coordination number of two. The effect of desymmetrization on the Cu-O distances and stretching frequencies has been examined.

On the importance of full geometry optimization in correlation-level ab initio molecular conformational analyses

1996 ◽  
Vol 375 (1-2) ◽  
pp. 189-191 ◽  
Author(s):  
Michael Ramek ◽  
Frank A. Momany ◽  
David M. Miller ◽  
Lothar Schäfer
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Full Geometry Optimization ◽  
Correlation Level

On the importance of full geometry optimization in correlation-level ab initio molecular conformational analyses

1996 ◽  
Vol 375 (1-2) ◽  
pp. 189-191 ◽  
Author(s):  
Michael Ramek ◽  
Frank A. Momany ◽  
David M. Miller ◽  
Lothar Schäfer
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Full Geometry Optimization ◽  
Correlation Level

ENDOHEDRAL FULLERENES C60 AND C82 WITH SILVER

2009 ◽  
Vol 16 (01) ◽  
pp. 161-165
Author(s):  
V. S. GURIN
Keyword(s):  
Binding Energy ◽  
Ab Initio ◽  
Silver Atom ◽  
Geometry Optimization ◽  
Electronic Charge ◽  
Ab Initio Methods ◽  
Full Geometry Optimization ◽  
Carbon Cage ◽  
Endohedral Fullerenes ◽  
Center Position

The models of endofullerenes C 60 and C 82 with silver atom or diatomic silver are calculated with ab initio methods including the full geometry optimization. Ag @ C 60 is the bound system with positive binding energy while Ag 2@ C 60 is not bound because of strong geometrical strain. In Ag @ C 60 silver atom has the off-center position for the lowest energy model, and the whole structure reduces the symmetry from I h down to C 1. The endo-structures with the C 82 cage can exist with both mono- and diatomic silver interiors. Electronic charge is transferred from the carbon cage to silver.

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