The electronic spectroscopy of resonance-stabilised hydrocarbon radicals

TW Schmidt - International Reviews in Physical Chemistry, 2016 - Taylor & Francis
Resonance-stabilised hydrocarbon radicals serve as reaction intermediates in flames,
plasmas, atmospheres and interstellar space. Their stability is conferred by delocalisation of …

Hydrogen abstraction acetylene addition and Diels− Alder mechanisms of PAH formation: a detailed study using first principles calculations

VV Kislov, NI Islamova, AM Kolker, SH Lin… - Journal of chemical …, 2005 - ACS Publications
Extensive ab initio Gaussian-3-type calculations of potential energy surfaces (PES), which
are expected to be accurate within 1− 2 kcal/mol, combined with statistical theory …

Cyclic versus linear isomers produced by reaction of the methylidyne radical (CH) with small unsaturated hydrocarbons

F Goulay, AJ Trevitt, G Meloni, TM Selby… - Journal of the …, 2009 - ACS Publications
The reactions of the methylidyne radical (CH) with ethylene, acetylene, allene, and
methylacetylene are studied at room temperature using tunable vacuum ultraviolet (VUV) …

Beyond two-state conical intersections. Three-state conical intersections in low symmetry molecules: The allyl radical

S Matsika, DR Yarkony - Journal of the American Chemical …, 2003 - ACS Publications
Using multireference configuration interaction expansions comprised of over 7 million
configuration state functions, three-state conical intersections are reported for the closely …

Reactions over Multiple, Interconnected Potential Wells: Unimolecular and Bimolecular Reactions on a C3H5 Potential

JA Miller, JP Senosiain, SJ Klippenstein… - The Journal of …, 2008 - ACS Publications
In this article we analyze quantitatively and discuss in detail a number of reactions that take
place on a C3H5 potential. These reactions include the reaction of hydrogen atoms with …

Near-threshold H/D exchange in CD3CHO photodissociation

BR Heazlewood, AT Maccarone, DU Andrews… - Nature …, 2011 - nature.com
Measuring the isotopic abundance of hydrogen versus deuterium atoms is a key method for
interrogating reaction pathways in chemistry. H/D 'scrambling'is the intramolecular …

Accidental conical intersections of three states of the same symmetry. I. Location and relevance

S Matsika, DR Yarkony - The Journal of chemical physics, 2002 - pubs.aip.org
An efficient algorithm for locating conical intersections of three states of the same symmetry
is presented. The algorithm, which derives its efficiency from the use of analytic gradient …

Photodissociation dynamics of the propargyl radical

HJ Deyerl, I Fischer, P Chen - The Journal of chemical physics, 1999 - pubs.aip.org
The photochemistry and photodissociation dynamics of the propargyl radical, C 3 H 3, upon
UV excitation is investigated by time-and frequency-resolved detection of hydrogen atoms …

Ultraviolet Photodissociation Dynamics of the 1-Methylallyl Radical

M Lucas, Y Qin, L Yang, G Sun… - The Journal of Physical …, 2024 - ACS Publications
The ultraviolet (UV) photodissociation dynamics of the 1-methylallyl (1-MA) radical were
studied using the high-n Rydberg atom time-of-flight (HRTOF) technique in the wavelength …

High-resolution photoelectron-spectroscopy of radicals

I Fischer - International Journal of Mass Spectrometry, 2002 - Elsevier
The occurrence of radicals in various reactive environments and the importance of the
ionization energy as a thermochemical property has motivated a large number of …