Analysis of gaussian torsional potentials: The HCSH case
Por:
Jalbout A.F., Solimannejadd M., Abou-Rachid H.
Publicada:
1 ene 2003
Resumen:
The torsional potential of HCSH is analyzed with the Gaussian-2 (G2), quadratic complete basis set (CBS-Q) and the DFT-B3LYP/CBS-Q (CBS-QB3) method, In agreement with purely intuitive arguments it was determined that the cis to trans barrier is around 1-1.2 kcal mol-1, in good agreement to the results of basic molecular dynamics simulations with Newton's equations of motion. In addition the stability of rotation as a function of competing dissociation pathways is discussed. © 2003 Published by Elsevier B.V.
Filiaciones:
Jalbout A.F.:
Department of Chemistry, University of New Orleans, New Orleans, LA 70148 2820, United States
Department of Physics, Dillard University, New Orleans, LA 70112, United States
EJMAPS Organization, 1107 Carrollton Ave, Metairie, LA 70005, United States
Solimannejadd M.:
Quantum Chemistry Group, Department of Chemistry, Arak University, 38156-879 Arak, Iran
Abou-Rachid H.:
Chemical Engineering Department, Université Laval, Québec, Que. G1K-7P4, Canada
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