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Photodissociation of the geometric isomers of 1,2-dibromoethylene.Peroxyacetyl radical: electronic excitation energies, fundamental vibrational frequencies, and symmetry breaking in the first excited state.Ab initio study of the reaction of propionyl (C2H5CO) radical with oxygen (O2).The problematic C2H4+F2 reaction barrier.Are isomers of the vinyl cyanide ion missing links for interstellar pyrimidine formation?Theoretical study on the gas phase reaction of allyl chloride with hydroxyl radical.Association mechanisms of unsaturated C2 hydrocarbons with their cations: acetylene and ethylene.Coupled-cluster reaction barriers of HO2+H2O+O3: An application of the coupled-cluster//Kohn-Sham density functional theory model chemistry.A combined photoelectron spectroscopy and ab initio study of the quasi-planar B24(-) cluster.Thermochemistry of disputed soot formation intermediates C4H3 and C4H5.A procedure for computing accurate ab initio quartic force fields: Application to HO2+ and H2O.The fate of the tert-butyl radical in low-temperature autoignition reactions.Exploring mechanisms of a tropospheric archetype: CH3O2 + NO.Hydrocarbon growth via ion-molecule reactions: computational studies of the isomers of C₄H2₂⁺, C₆H₂⁺ and C₆H₄⁺ and their formation paths from acetylene and its fragments.Establishment of the C(2)H(5)+O(2) reaction mechanism: a combustion archetype.The electronic structure of vanadium monochloride cation (VCl(+)): tackling the complexities of transition metal species.Concerted double proton-transfer electron-transfer between catechol and superoxide radical anion.On the role of the termolecular reactions 2O2 + H2 → 2HO2 and 2O2 + H2 → H + HO2 + O2 in formation of the first radicals in hydrogen combustion: ab initio predictions of energy barriers.Taming the low-lying electronic states of FeH.Symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method: improving upon CCSD(T) and CCSD(T)(Λ): preliminary application.The lowest-lying electronic singlet and triplet potential energy surfaces for the HNO-NOH system: energetics, unimolecular rate constants, tunneling and kinetic isotope effects for the isomerization and dissociation reactions.Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory.Development of a relaxation-inducing cluster expansion formalism for treating strong relaxation and correlation effects.An explicitly spin-free compact open-shell coupled cluster theory using a multireference combinatoric exponential ansatz: formal development and pilot applications.Even-odd product variation of the C(n)(+) + D(2) (n = 4-9) reaction: complexity of the linear carbon cation electronic states.A detailed test study of barrier heights for the HO2 + H2O + O3 reaction with various forms of multireference perturbation theoryPerformance of density functional theory for describing hetero-metallic active-site motifs for methane-to-methanol conversion in metal-exchanged zeolitesSpin-restricted Brueckner orbitals for coupled-cluster wavefunctionsFormulation and implementation of a relativistic unrestricted coupled‐cluster method including noniterative connected triplesOpen‐shell restricted Hartree–Fock perturbation theory: Some considerations and comparisonsNuclear quadrupole moment of La139 from relativistic electronic structure calculations of the electric field gradients in LaF, LaCl, LaBr, and LaIBasis set convergence study of the atomization energy, geometry, and anharmonic force field of SO2: The importance of inner polarization functions
P2860
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P2860
description
im Juni 1993 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в червні 1993
@uk
name
Open‐shell coupled‐cluster theory
@en
Open‐shell coupled‐cluster theory
@nl
type
label
Open‐shell coupled‐cluster theory
@en
Open‐shell coupled‐cluster theory
@nl
prefLabel
Open‐shell coupled‐cluster theory
@en
Open‐shell coupled‐cluster theory
@nl
P2860
P356
P1476
Open‐shell coupled‐cluster theory
@en
P2093
Timothy J. Lee
P2860
P304
P356
10.1063/1.464352
P407
P577
1993-06-15T00:00:00Z