TY - JOUR
T1 - Schematic potential energy for interaction between isobutene and zeolite mordenite
AU - Garcia-Serrano, L. A.
AU - Flores-Sandoval, C. A.
AU - Zaragoza, I. P.
PY - 2004/6/9
Y1 - 2004/6/9
N2 - A schematic representation of the potential energy for the interaction between isobutene and H mordenite was presented by using eight different positions (P1-P8) of C1 or C2 atoms located in front of the acid hydrogen (H+). In all cases a π complex was formed yielding different values of the adsorption energy. In some cases of the adsorption point in P1-P8 the frontier orbitals are shown. The P8 position exhibits the highest value obtained for the adsorption energy, where the C 1 atom is in front of the H+. Calculations were of all electron type employing HF/6-31G**.
AB - A schematic representation of the potential energy for the interaction between isobutene and H mordenite was presented by using eight different positions (P1-P8) of C1 or C2 atoms located in front of the acid hydrogen (H+). In all cases a π complex was formed yielding different values of the adsorption energy. In some cases of the adsorption point in P1-P8 the frontier orbitals are shown. The P8 position exhibits the highest value obtained for the adsorption energy, where the C 1 atom is in front of the H+. Calculations were of all electron type employing HF/6-31G**.
UR - http://www.scopus.com/inward/record.url?scp=2942755902&partnerID=8YFLogxK
U2 - 10.1088/0953-8984/16/22/033
DO - 10.1088/0953-8984/16/22/033
M3 - Artículo
AN - SCOPUS:2942755902
SN - 0953-8984
VL - 16
SP - S2311-S2317
JO - Journal of Physics Condensed Matter
JF - Journal of Physics Condensed Matter
IS - 22 SPEC. ISS.
ER -