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 …
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
Photoionization mass spectrometry using tunable vacuum-ultraviolet synchrotron radiation is
applied to the study of C3H2 sampled from a rich cyclopentene flame. The photoionization …
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 …
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 …
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
Reactions involving atomic carbon in its 3P electronic ground state have received great
interest both theoretically and experimentally due to the importance in hydrocarbon …
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 …
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 …
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 …
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
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 …
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 …
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 …
(X 1 A 1), was studied at average collision energies of 20.4 and 33.2 kJ mol− 1 using the …