Organizing principle of complex reactions and theory of coarctate transition states

R Herges - Angewandte Chemie International Edition in …, 1994 - Wiley Online Library
The majority of concerted reactions proceeds by a simultaneous breaking and making of
only one bond at each atom involved in the reaction. If this process follows an alternating …

Synchrotron photoionization measurements of combustion intermediates: photoionization efficiency and identification of C 3 H 2 isomers

CA Taatjes, SJ Klippenstein, N Hansen… - Physical Chemistry …, 2005 - pubs.rsc.org
Photoionization mass spectrometry using tunable vacuum-ultraviolet synchrotron radiation is
applied to the study of C3H2 sampled from a rich cyclopentene flame. The photoionization …

Fourier transform infrared study of tricarbon hydride radicals trapped in Ar at 10 K

JW Huang, WRM Graham - The Journal of chemical physics, 1990 - pubs.aip.org
The vibrational spectra of tricarbon hydride radicals formed by trapping the products of the
vacuum ultraviolet photolysis of methylacetylene and various deuterated isotopomers in …

Structures and Stabilities of C5H2 Isomers:  Quantum Chemical Studies

RA Seburg, RJ McMahon, JF Stanton… - Journal of the American …, 1997 - ACS Publications
Five isomers of the carbon-rich molecule C5H2 are investigated computationally, using
methods based on the coupled-cluster approximation. All of these structures are related to …

A coupled-cluster ab initio study of triplet C3H2 and the neutral–neutral reaction to interstellar C3H

C Ochsenfeld, RI Kaiser, YT Lee, AG Suits… - The Journal of …, 1997 - pubs.aip.org
Reactions involving atomic carbon in its 3P electronic ground state have received great
interest both theoretically and experimentally due to the importance in hydrocarbon …

B3LYP-DFT characterization of the potential energy surface of the reaction

L Vereecken, K Pierloot, J Peeters - The Journal of chemical physics, 1998 - pubs.aip.org
The potential energy surface for the reaction of doublet methylidyne with acetylene has been
investigated in detail using the B3LYP-DFT/6-31G** quantum chemical method. Three …

Free radicals in superfluid liquid helium nanodroplets: A pyrolysis source for the production of propargyl radical

J Küpper, JM Merritt, RE Miller - The Journal of chemical physics, 2002 - pubs.aip.org
An effusive pyrolysis source is described for generating a continuous beam of radicals under
conditions appropriate for the helium droplet pick-up method. Rotationally resolved spectra …

Comprehensive Quantum Chemical Characterization of the Astrochemically Relevant HCnH Chain Family: An Attempt to Aid Astronomical Observations

I Bâldea - Advanced Theory and Simulations, 2022 - Wiley Online Library
In this paper, the results of a comprehensive theoretical investigation of neutral HCnH0 and
charged HCnH±chains are reported using state‐of‐the‐art compound model chemistries …

Crossed‐beam reaction of C(3Pj) with C2H2(1+g): Observation of tricarbon‐hydride C3H

RI Kaiser, YT Lee, AG Suits - The Journal of chemical physics, 1995 - pubs.aip.org
The reaction between ground state carbon atoms, C (3 P j), and acetylene, C2H2 (1∑+ g),
was studied at an average collision energy of (8.4±0.3) kJ mol− 1 using the crossed …

Crossed‐beam reaction of carbon atoms with hydrocarbon molecules. II. Chemical dynamics of n‐C4H3 formation from reaction of C (3 P j) with methylacetylene …

RI Kaiser, D Stranges, YT Lee, AG Suits - The Journal of chemical …, 1996 - pubs.aip.org
The reaction between ground‐state carbon atoms, C (3 P j), and methylacetylene, CH3CCH
(X 1 A 1), was studied at average collision energies of 20.4 and 33.2 kJ mol− 1 using the …