What question did this study set out to answer?

Determine the electronic structure, potential energy surfaces, and nonadiabatic coupling elements of the lowest excited states of water to accurately describe its photodissociation dynamics.

April 1, 2000The Journal of Chemical Physics

Photodissociation of water. I. Electronic structure calculations for the excited states

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Authors

RHRob van HarreveltRadboud University Nijmegen MHMarc C. van HemertLeiden University

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Implication

Computational study reveals the electronic mechanisms of water photodissociation above 124 nm, highlighting nonadiabatic couplings essential for modeling high-energy molecular breakdown.

Key Points

Determine the electronic structure, potential energy surfaces, and nonadiabatic coupling elements of the lowest excited states of water to accurately describe its photodissociation dynamics.
Performed ab initio multireference configuration interaction calculations utilizing a large Rydberg basis set for the four lowest excited states of A′ and A″ symmetries.
Constructed three-dimensional potential energy surfaces and computed transition dipole moment matrix elements to the ground state alongside electronic angular momentum operator matrix elements.
Demonstrated that water photodissociation at wavelengths above approximately 124 nm is predominantly governed by the three lowest electronic states: X̃, Ã, and B̃.
Established electronic angular momentum matrix elements enabling realistic nonadiabatic modeling in the B̃ band, while identifying complex multi-state electronic couplings below 124 nm.

Cite This Study

Harrevelt et al. (2000) studied this question.

synapsesocial.com/papers/69d734fbef4aa71f97f30746 https://doi.org/10.1063/1.481153

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Implication

Computational study reveals the electronic mechanisms of water photodissociation above 124 nm, highlighting nonadiabatic couplings essential for modeling high-energy molecular breakdown.

Photodissociation of water. I. Electronic structure calculations for the excited states

Discussion

Member takes

Implication

Key Points

Cite This Study

Photodissociation of water. I. Electronic structure calculations for the excited states

Discussion

Member takes

Implication

Key Points

Cite This Study

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