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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

One-electron electron-molecule potentials consistent with ab initio Møller-Plesset theory.

¹Chemistry Department and Henry Eyring Center for Theoretical Chemistry, University of Utah, Salt Lake City, Utah 84112, USA. simons@chem.utah.edu

The Journal of Physical Chemistry. A

|April 13, 2010

Summary

This summary is machine-generated.

Ab initio electronic structure methods accurately calculate electron affinities (EAs). A one-electron potential model effectively describes excess electron interactions, incorporating electrostatic and polarization effects for improved accuracy.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Theoretical Chemistry

Background:

Ab initio electronic structure methods, like Møller-Plesset (MP) theory, provide accurate electron affinities (EAs).
Describing excess electron interactions with neutral molecules is crucial for understanding chemical systems.
Existing models may not fully capture the complex interactions involved.

Purpose of the Study:

To develop a one-electron potential model for accurately describing excess electron interactions.
To ensure the model reproduces ab initio electron affinities and long-range interactions.
To investigate the necessary components for an accurate potential, including electrostatic and polarization effects.

Main Methods:

Utilizing ab initio electronic structure calculations, specifically Møller-Plesset (MP) theory.
Developing a one-electron potential model based on electrostatic moments and polarizability.
Comparing the model's predictions with ab initio results at different theoretical levels (e.g., Hartree-Fock, MP2, MP3).

Main Results:

A one-electron potential can accurately represent ab initio electron affinities and long-range interactions.
Hartree-Fock electrostatics and polarizability are sufficient for MP2-level consistency.
MP2-level electrostatics and polarizabilities are required for MP3-level consistency.
Long-range components include orbital relaxation and dispersion, combining into a polarization-like form.

Conclusions:

The developed one-electron potential model effectively captures excess electron interactions.
Electrostatic and polarization potentials are key to describing relaxation and dispersion energies.
This approach can aid in constructing new, accurate electron-molecule potentials for computational chemistry applications.