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Singlet oxygen photophysics: from liquid solvents to mammalian cells
Molecular oxygen, O2, has long provided a cornerstone for studies in chemistry, physics,
and biology. Although the triplet ground state, O2 (X3Σg–), has garnered much attention, the …
and biology. Although the triplet ground state, O2 (X3Σg–), has garnered much attention, the …
[HTML][HTML] Potential energy surface of triplet O4
We present a global ground-state potential energy surface (PES) for the triplet spin state of O
4 that is suitable for treating high-energy vibrational–rotational energy transfer and collision …
4 that is suitable for treating high-energy vibrational–rotational energy transfer and collision …
[HTML][HTML] Potential energy surfaces of quintet and singlet O4
We present global ground-state potential energy surfaces for the quintet and singlet spin
states of the O 4 system that are suitable for treating high-energy vibrational-rotational …
states of the O 4 system that are suitable for treating high-energy vibrational-rotational …
Energy exchange rate coefficients from vibrational inelastic O2 (Σg− 3)+ O2 (Σg− 3) collisions on a new spin-averaged potential energy surface
A new spin-averaged potential energy surface (PES) for non-reactive O 2 ( Σ g− 3)+ O 2
( Σ g− 3) collisions is presented. The potential is formulated analytically according to the …
( Σ g− 3) collisions is presented. The potential is formulated analytically according to the …
Vibrational deactivation in O (3P)+ N2 collisions: from an old problem towards its solution
In a recent communication [2021 Phys. Chem. Chem. Phys. 23 15475–79] we showed that
the correct modelling of vibrational quenching events in O+ N 2 (v) collisions, a fundamental …
the correct modelling of vibrational quenching events in O+ N 2 (v) collisions, a fundamental …
Cold ion chemistry
D Zhang, S Willitsch - 2017 - books.rsc.org
Studies of ion–molecule reactions at low temperatures have received considerable attention
over past years. One of the major motivations for experiments in this domain is that low …
over past years. One of the major motivations for experiments in this domain is that low …
On the role of the termolecular reactions 2O 2+ H 2→ 2HO 2 and 2O 2+ H 2→ H+ HO 2+ O 2 in formation of the first radicals in hydrogen combustion: ab initio …
We have investigated the role of termolecular reactions in the early chemistry of hydrogen
combustion. We performed molecular chemical dynamics simulations using ReaxFF in …
combustion. We performed molecular chemical dynamics simulations using ReaxFF in …
Theoretical study of the CO 2–O 2 van der Waals complex: potential energy surface and applications
Y Ajili, E Quintas-Sánchez, B Mehnen… - Physical Chemistry …, 2022 - pubs.rsc.org
A four-dimensional-potential energy surface (4D-PES) of the atmospherically relevant
carbon dioxide–oxygen molecule (CO2–O2) van der Waals complex is mapped using the ab …
carbon dioxide–oxygen molecule (CO2–O2) van der Waals complex is mapped using the ab …
[HTML][HTML] Ab initio potential energy surfaces for the O2–O2 system and derived thermophysical properties
R Hellmann - The Journal of Chemical Physics, 2023 - pubs.aip.org
New intermolecular potential energy surfaces (PESs) for the quintet, triplet, and singlet
states of two rigid oxygen (O 2) molecules in their triplet ground electronic states were …
states of two rigid oxygen (O 2) molecules in their triplet ground electronic states were …
M-CHIPR: A Mathematica program for constructing multi-state coupled adiabatic potential energy functions in triatomic molecule using many body partitioning …
GD Xavier - Computer Physics Communications, 2022 - Elsevier
The permutationally invariant combined hyperbolic inverse power representation (CHIPR)
polynomial expansion in terms of hyperbolic secant basis proves to be an efficient model in …
polynomial expansion in terms of hyperbolic secant basis proves to be an efficient model in …