Zobrazeno 1 - 10
of 15
pro vyhledávání: '"Marc A. ter Horst"'
Autor:
Diane P. Isaacs, Cole T. Gruninger, Tao Huang, Aldo M. Jordan, Genique Nicholas, Chun-Hsing Chen, Marc A. ter Horst, Jillian L. Dempsey
Publikováno v:
Dalton Transactions. 52:3210-3218
The bond cleavage of [CpW(CO)3]2 with blue light in the presence of acid leads to disproportionation followed by fast protonation. Quantum yield measurements indicate disproportionation occurs through a radical chain mechanism.
Publikováno v:
The Journal of Chemical Physics. 113:6253-6263
We present a quasiclassical trajectory study of the title reaction using a potential energy surface that is derived from ab initio calculations, and which has previously been shown to yield accurate dynamical results for the H2+CN reaction. Results p
Autor:
Marc A. ter Horst, Cynthia J. Jameson
Publikováno v:
The Journal of Chemical Physics. 109:10238-10243
Classical trajectory calculations were carried out on potential-energy surfaces (PES) that have been proposed for NNO–Ar and NNO–Kr. Two types of cross sections involving the molecular rotational angular momentum vector, σθ,2 and σJ, that are
Publikováno v:
The Journal of Chemical Physics. 109:10227-10237
Spin-lattice relaxation times were measured for the 14N relaxation of both 14N nuclei in NNO in the pure gas and in mixtures with the following buffer gases; Ar, Kr, Xe, HCl, N2, CO, CO2, CH4, CF4, and SF6. Effective collision cross sections for mole
Publikováno v:
The Journal of Chemical Physics. 107:7869-7875
This paper presents new measurements of angular and translational energy distributions for the title reaction at a reagent kinetic energy of 5.8 kcal/mol, and compares them with the corresponding results from quasiclassical trajectory calculations ba
Publikováno v:
The Journal of Chemical Physics. 106:6001-6015
An extensive quasiclassical trajectory study of the dynamics of the CN+H{sub 2}{r_arrow}HCN+H reaction has been undertaken on two of the potential energy surfaces reported by ter Horst, Schatz, and Harding with the goal of converging product state di
Autor:
Cynthia J. Jameson, Marc A. ter Horst
Publikováno v:
The Journal of Chemical Physics. 105:6787-6806
Twelve potential energy surfaces that have been proposed for the CO2–Ar interaction have been considered in detail. The anisotropies of these surfaces are compared and their ability to predict the interaction second virial coefficient as a function
Publikováno v:
The Journal of Chemical Physics. 105:2309-2316
Reduced dimensionality quantum scattering calculations have been carried out for the H2+CN→HCN+H reaction. A new potential energy surface, which has recently been developed on the basis of extensive ab initio molecular orbital calculations, has bee
Publikováno v:
The Journal of Chemical Physics. 105:558-571
Autor:
Peter J. Marshall, Marc A. ter Horst, Joanna Sadlej, asiński, M. M. Szczȩśniak, Cynthia J. Jameson, Grzegorz Chal
Publikováno v:
The Journal of Chemical Physics. 104:6569-6576
The ab initio potential energy surface of the ArCO2 cluster is calculated using the supermolecular Mo/ller–Plesset perturbation theory (S‐MPPT) and dissected into its fundamental components; electrostatic, exchange, induction, and dispersion ener