scholarly journals AB INITIO STUDY ON OPTIMIZATION OF BISPHENOL A AND PHOSGENE TO MANUFACTURE POLYCARBONATE

2020 ◽  
Vol 20 (4) ◽  
pp. 995-998
Author(s):  
BAHTIYAR A. MAMEDOV ◽  
ELIF SOMUNCU ◽  
EBRU KARATAS
Keyword(s):  
Experimental Data ◽  
Bisphenol A ◽  
Ab Initio ◽  
Ground State ◽  
Optimization Method ◽  
Geometric Optimization ◽  
Basis Sets ◽  
Ab Initio Study ◽  
Hartree Fock ◽  
Design Materials

Geometric optimization is played an important to manufacture and design materials in many implementations. Therefore the choice of optimization method is of considerable significance to easily solve the problems. In this work, the ground state geometries for bisphenol A and phosgene that manufacture polycarbonate have been optimized using the Hartree-Fock method with different basis sets. The optimization results for bisphenol A and phosgene are compared with theoretical and experimental data. The obtained optimizations results have been shown that our data are in agreement with the literature and experimental data.

scholarly journals THE METHOD OF INCREMENTS — A WAVEFUNCTION-BASED AB-INITIO CORRELATION METHOD FOR SOLIDS

2007 ◽  
Vol 21 (13n14) ◽  
pp. 2204-2214 ◽  
Author(s):  
BEATE PAULUS
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Ground State ◽  
Infinite System ◽  
Correlation Energy ◽  
Correlation Method ◽  
Many Body ◽  
Hartree Fock ◽  
The Many ◽  
Good Agreement

The method of increments is a wavefunction-based ab initio correlation method for solids, which explicitly calculates the many-body wavefunction of the system. After a Hartree-Fock treatment of the infinite system the correlation energy of the solid is expanded in terms of localised orbitals or of a group of localised orbitals. The method of increments has been applied to a great variety of materials with a band gap, but in this paper the extension to metals is described. The application to solid mercury is presented, where we achieve very good agreement of the calculated ground-state properties with the experimental data.

Nitrosyl cyanide and related aspects of the ONCN potential surface

1978 ◽  
Vol 31 (11) ◽  
pp. 2349 ◽  
Author(s):  
BG Gowenlock ◽  
L Radom
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Related Species ◽  
Potential Surface ◽  
Basis Sets ◽  
Molecular Orbital Calculations ◽  
Hartree Fock ◽  
Split Valence ◽  
Good Agreement

Ab initio molecular orbital calculations using the restricted Hartree-Fock approach have been carried out for nitrosyl cyanide and related species on the ONCN potential surface. Full geometry optimizations have been performed with the minimal STO-3G and split-valence 4-31G basis sets. Calculated (4-31G) geometries are in good agreement with available experimental data as are the energy changes in the reactions ONCN → NO + CN and NO + CN → N2 + CO. Possible mechanisms are discussed.

Ab-Initio and PCILO Calculations of Diamond Clusters and the Corresponding Saturated Hydrocarbons

1978 ◽  
Vol 33 (3) ◽  
pp. 358-365
Author(s):  
H. P. Waschi ◽  
H. Stoll ◽  
H. Preuß
Keyword(s):  
Experimental Data ◽  
Total Energy ◽  
Ab Initio ◽  
Closed Shell ◽  
Force Constants ◽  
Basis Sets ◽  
Saturated Hydrocarbons ◽  
Bond Lengths ◽  
Hartree Fock

AbstractClosed-shell diamond clusters and saturated hydrocarbons are investigated with PCILO and ab-initio Hartree-Fock using very small basis sets. The ab-initio distances for the C-C bonds differ by 5% or less, the PCILO distances by 2 to 2.5% from experimental data. The dependence of bond lengths and force constants on the cluster construction is studied. For selected molecules the effect of intermolecular rotations on the total energy is considered.

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