AB INITIO Molecular Orbital Theory

@inproceedings{Hehre1986ABIM,
  title={AB INITIO Molecular Orbital Theory},
  author={Warren J. Hehre},
  year={1986}
}
Describes and discusses the use of theoretical models as an alternative to experiment in making accurate predictions of chemical phenomena. Addresses the formulation of theoretical molecular orbital models starting from quantum mechanics, and compares them to experimental results. Draws on a series of models that have already received widespread application and are available for new applications. A new and powerful research tool for the practicing experimental chemist. 

Figures and Tables from this paper

Molecular modeling, ab initio methods and numerical integration
Molecular quantum mechanics relates molecular properties to the motion and interactions of the constituting electrons and nuclei. In principle, solving the Schrodinger equation HΨ = EΨ, leading to abExpand
Overview of Molecular Modelling and Ab initio Molecular Orbital Methods Suitable for Use with Energetic Materials
Abstract : This is a review of molecular modelling techniques which may be applied to studies of energetic materials. It focuses on ab initio (first-principles') molecular orbital calculations, sinceExpand
Computational quantum chemistry methodology and applications
Quantum chemistry is based on the postulates of Quantum Mechanics, where a many-electron system is described by a wavefunction which can be found by solving the Schrodinger equation. In practice theExpand
Feasibility and Competitiveness of a Reduced Basis Approach for Rapid Electronic Structure Calculations in Quantum Chemistry
We apply the reduced basis methodology to electronic structure calculations with a view to significantly speeding up this computation when it must be performed many times — as in each time step of anExpand
A theoretical approach to molecular conformational analysis
The application of ab initio molecular orbital theory to the study of molecular conformational analysis is discussed. Examples presented include methyl rotational barriers, internal rotation inExpand
Quantum Chemical Methods for Calculating Potential Energy Surfaces
This chapter considers briefly the general theoretical principles of modern quantum mechanical methods for calculating the PES’s and the pathways of chemical reactions and presents a conciseExpand
Selected new developments in computational chemistry.
TLDR
In this review, several recent advances and applications in computational chemistry are considered, including advances in molecular dynamics and quantum mechanics. Expand
BENCHMARK AB INITIO CALCULATIONS OF SMALL MOLECULES
Abstract High level ab initio calculations of a number of small molecules and atoms comprise a set of benchmarks for continuing developments in electronic structure methodology. Designations ofExpand
PREDICTIONS OF STRUCTURES AND PROPERTIES OF NOVEL MOLECULAR SPECIES USING AB INITIO QUANTUM CHEMICAL TECHNIQUES
First-principles based quantum chemical methods can be employed to desigm new molecular system and to characterize them through prediction of their structure and various physico-chemical properties.Expand
A comprehensive study of the rotational energy profiles of organic systems by ab initio MO theory, forming a basis for peptide torsional parameters
Ab initio molecular orbital calculations have been carried out on over 50 model organic molecules and ions to provide the data necessary in the determination of torsional parameters for a force fieldExpand
...
1
2
3
4
5
...

References

SHOWING 1-10 OF 30 REFERENCES
Accuracy of AH n equilibrium geometries by single determinant molecular orbital theory
A simple level of ab initio molecular orbital theory with a split-valence shell basis with d-type polarization functions (6–31G*) is used to predict equilibrium geometries for the ground and someExpand
The effect of d-functions on molecular orbital energies for hydrocarbons
Abstract Ab initio molecular orbital studies including d-functions in the basis set have been made on methane, acetylene, ethylene, ethane, propyne, allene, cyclopropene, propene and cyclopropane. ItExpand
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
Two extended basis sets (termed 5–31G and 6–31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms carbon to fluorine.Expand
Torsional barriers in para-substituted phenols from ab initio molecular orbital theory and far infrared spectroscopy
The effects of para substituents (OH, F, Me, CHO, CN, and NO2) on the barrier to rotation about the C–O bond in phenol as determined by ab initio molecular orbital calculations and far i.r.Expand
Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals
Least‐squares representations of Slater‐type atomic orbitals as a sum of Gaussian‐type orbitals are presented. These have the special feature that common Gaussian exponents are shared betweenExpand
Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules
An extended basis set of atomic functions expressed as fixed linear combinations of Gaussian functions is presented for hydrogen and the first‐row atoms carbon to fluorine. In this set, described asExpand
Polyatomic SCF Calculations Utilizing Anisotropic Basis Sets of Slater‐type Orbitals
Fully optimized SCF wavefunctions using minimum Slater‐type basis sets have been obtained for BH3, NH3, C2H2, C2H4, HCN, and H2CO. Calculations employing anisotropic minimum basis sets are reportedExpand
Near hartree-fock energy and equilibrium geometry of CH+5
Abstract Near Hartree-Fock calculations with carefully optimized basis sets of gaussian lobes are performed for the difference possible geometries of CH + 5 . Equilibrium bond lengths and angles areExpand
Correlation energies for AH n molecules and cations
Correlation energies for most of the molecules and cations AH n (A = C, N, O and F) are determined by (1) obtaining estimates of the Hartree-Fock limiting energies by computation and (2) finding fullExpand
The influence of polarization functions on molecular orbital hydrogenation energies
Polarization functions are added in two steps to a split-valence extended gaussian basis set: d-type gaussians on the first row atoms C. N, O and F and p-type gaussians on hydrogen. The sameExpand
...
1
2
3
...