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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Size-extensive vibrational self-consistent field methods with anharmonic geometry corrections.

Matthew R Hermes¹, Murat Keçeli, So Hirata

¹Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801, USA.

The Journal of Chemical Physics

|July 12, 2012

Summary

This summary is machine-generated.

The new XVSCF(n) and XVSCF[n] methods accurately calculate vibrational energies and geometries, including anharmonic effects, at a reduced computational cost. These vibrational self-consistent field methods offer efficient and precise results for molecular systems.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Theoretical Chemistry

Background:

The vibrational self-consistent field (VSCF) method is computationally intensive.
Previous size-extensive VSCF (XVSCF) methods utilized only even-order force constants, limiting accuracy by neglecting anharmonic effects.
Harmonic approximations in VSCF simplify calculations but omit crucial anharmonic contributions.

Purpose of the Study:

To introduce two novel size-consistent VSCF methods, XVSCF(n) and XVSCF[n].
To incorporate anharmonic effects into VSCF calculations using nth-order force constants.
To accurately compute vibrationally averaged geometries, energies, and frequencies efficiently.

Main Methods:

Developed XVSCF(n) and XVSCF[n] methods based on odd-order force constants forming connected diagrams.
XVSCF(n) approximates anharmonic geometry corrections by evaluating gradients and force constants at equilibrium geometry.
XVSCF[n] iteratively solves coupled equations for geometry corrections and frequencies, accounting for anharmonic effects.

Main Results:

XVSCF(n) and XVSCF[n] accurately reproduce VSCF vibrationally averaged geometries for naphthalene and anthracene.
The methods effectively include anharmonic effects caused by up to nth-order force constants.
Achieved high accuracy in vibrational calculations at a significantly reduced computational cost compared to conventional VSCF.

Conclusions:

XVSCF(n) and XVSCF[n] provide accurate and computationally efficient alternatives for VSCF calculations.
These methods successfully incorporate anharmonicity, leading to improved predictions of molecular geometries and energies.
The developed methods offer a practical approach for studying vibrational properties of molecules, including excited states.