Polarized Molecular Orbital Model Chemistry. 1. Ab Initio Foundations

Ab initio molecular orbital theory

An ab initio molecular orbital study of SiHz + F2+ SiH2F2

The insertion of SiHs into Fz has been studied with MP2, CCD, CISD and QCISD. For fluorine approaching syn to the silicon lone pair, the complex is 2.5 kcal/mol below reactants and the insertion barrier is 0.5 kcal/mol above reactants at QCISD/63 1 G*; for the anti approach, there is no barrier (only a broad plateau) and insertion proceeds with inversion at silicon. With RQCISD, both pathways g...

Just How Ab Initio Is Ab Initio Quantum Chemistry?

Quantum Mechanics has been the most spectacularly successful theory in the history of science. As is often mentioned the accuracy to which the gyromagnetic ratio of the electron can be calculated is a staggering nine decimal places. Quantum Mechanics has revolutionized the study of radiation and matter since its inception just over one hundred years ago. The impact of the theory has been felt i...

Molecular and electronic structure of 1-Naphtol : Ab initio molecular orbital and density functional study

The molecular vibrations of 1-Naphtol were investigated in polycrystalline sample, at room temperature, by FTIR and FT-Raman spectroscopy. In parallel, ab initio and various density functional (DFT) methods were used to determine the geometrical, energetic and vibrational characteristics of 1-Naphtol . On the basis of B3LYP/6-31G* and B3LYP/6-311+G** methods and basis set combinations, a normal...

Notes : Ab Initio Molecular Dynamics Simulation Methods in Chemistry

I Solutions to Problems Problem 1: In order to visualize the output of this program, cut the source code attached below, save it in a file named Problem1.f, compile it by typing f77 Problem1.f -o Problem1 run it by typing ./Problem1 Visualize the output as follows: type gnuplot then type plot ‘‘arch.0000’’ That will show the representation of the Gaussian state, introduced in Eq. (6) in terms o...