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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Improving Excited-State Potential Energy Surfaces via Optimal Orbital Shapes.

Lan Nguyen Tran^1,2, Eric Neuscamman^1,3

¹Department of Chemistry, University of California, Berkeley, California 94720, United States.

The Journal of Physical Chemistry. A

|September 5, 2020

Summary

Using optimal molecular orbitals for each excited state improves predictions without costly methods. This single-state approach enhances accuracy for potential energy surfaces, avoiding complex calculations.

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Area of Science:

Quantum chemistry
Computational chemistry
Theoretical chemistry

Background:

Excited-state potential energy surfaces (PES) are crucial for understanding photochemical reactions.
Traditional methods for excited-state PES calculations often involve high computational costs or approximations.
Qualitative failures in predicting excited-state PES can limit the accuracy of reaction mechanism studies.

Purpose of the Study:

To demonstrate a cost-effective method for improving excited-state potential energy surface predictions.
To show that using state-specific orbitals can remedy qualitative failures in PES calculations.
To avoid the need for expensive dynamic correlation methods and wave function response calculations.

Main Methods:

Employing optimal molecular orbitals tailored for each individual excited state.
Utilizing a single-state approach for excited-state geometry relaxation.
Applying the method to systems including double bond dissociation, amino hydrogen dissociation, and intramolecular charge transfer.

Main Results:

Qualitative improvements in excited-state PES predictions were achieved without additional computational cost.
The state-specific orbital approach eliminated the need for state-averaging or dynamic weighting choices.
The method obviated the requirement for expensive wave function response calculations for geometry relaxation.

Conclusions:

Optimal single-state molecular orbitals provide a computationally inexpensive yet accurate alternative for excited-state PES calculations.
This approach offers significant benefits for various features of excited-state PES, particularly away from conical intersections.
The findings suggest a paradigm shift towards more efficient and accurate computational studies of excited-state dynamics.