Quantum scattering calculations on chemical reactions

SC Althorpe, DC Clary - Annual review of physical chemistry, 2003 - annualreviews.org
▪ Abstract This review discusses recent quantum scattering calculations on bimolecular
chemical reactions in the gas phase. This theory provides detailed and accurate predictions …

Photolysis of atmospheric ozone in the ultraviolet region

Y Matsumi, M Kawasaki - Chemical Reviews, 2003 - ACS Publications
The near-ultraviolet (UV) photochemistry of ozone remains a topic of great contemporary
interest. Figure 1 shows the absorption spectrum of ozone in the UV region between 195 …

Exact numerical computation of a kinetic energy operator in curvilinear coordinates

D Lauvergnat, A Nauts - The Journal of chemical physics, 2002 - pubs.aip.org
The conformation and dynamical behavior of molecular systems is very often
advantageously described in terms of physically well-adapted curvilinear coordinates. It is …

Molecular Beam Scattering of Aligned Oxygen Molecules. The Nature of the Bond in the O2−O2 Dimer

V Aquilanti, D Ascenzi, M Bartolomei… - Journal of the …, 1999 - ACS Publications
Molecular beam experiments are reported for collisions between oxygen molecules. Total
integral cross sections have been measured as a function of the collision energy with the …

[HTML][HTML] Potential energy surface of triplet O4

Y Paukku, Z Varga, DG Truhlar - The Journal of chemical physics, 2018 - pubs.aip.org
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 …

THE DYNAMICS OF “STRETCHED MOLECULES”: Experimental Studies of Highly Vibrationally Excited Molecules With Stimulated Emission Pum**

M Silva, R Jongma, RW Field… - Annual Review of …, 2001 - annualreviews.org
▪ Abstract We review stimulated emission pum** as used to study molecular dynamics.
The review presents unimolecular as well as scattering studies. Topics include …

New Potential Energy Function for Four-Atom Reactions. Application to OH + H2

G Ochoa de Aspuru, DC Clary - The Journal of Physical Chemistry …, 1998 - ACS Publications
LAGROBO is a model for fitting analytical potential energy surfaces (PES) in which the
potential function is expressed as a many-process expansion of rotating bond order (ROBO) …

Reactivity and electronic states of along minimum energy paths

R Hernández-Lamoneda… - The Journal of Chemical …, 2000 - pubs.aip.org
Ab initio calculations, of the ground and low-lying electronic states of O 4 along the minimum
energy paths (MEP) for the reactions O 2 (X 3 Σ g−)+ O 2 (X 3 Σ g−)→ O 4 (X 1 A 1) and O 2 …

Structure, Energy, and Vibrational Frequencies of Oxygen Allotropes On (n ≤ 6) in the Covalently Bound and van der Waals Forms: Ab Initio Study at the CCSD(T) …

OB Gadzhiev, SK Ignatov, MY Kulikov… - Journal of chemical …, 2013 - ACS Publications
Recent experiments on the UV and electron beam irradiation of solid O2 reveals a series of
IR features near the valence antisymmetric vibration band of O3 which are frequently …

The vibrational distribution of produced in the photodissociation of ozone between 226 and 240 and at 266 nm

JD Geiser, SM Dylewski, JA Mueller… - The Journal of …, 2000 - pubs.aip.org
Resonance-enhanced multiphoton ionization coupled with time-of-flight product imaging
has been used to study the O 3 (X 1 A 1)+ hν→ O (2p 3 PJ)+ O 2 (X 3 Σ g−) product channel …