TY - JOUR
T1 - A hierarchical family of global analytic Born-Oppenheimer potential energy surfaces for the H+H2 reaction ranging in quality from double-zeta to the complete basis set limit
AU - Mielke, Steven L.
AU - Garrett, Bruce C.
AU - Peterson, Kirk A.
PY - 2002/3/8
Y1 - 2002/3/8
N2 - A hierarchical family of global analytic Born-Oppenheimer potential energy surfaces for the H3 system was given. The surfaces, denoted A2, A3, A4, and CCI, were fitted to accurate MRCI energies of aug-cc-pVDZ, aug-cc-pVTZ, aug-cc-pVQZ, and complete basis set (CBS) quality was estimated. These new surfaces were compared to the earlier analytic H3 surfaces (LSTH, DMBE, BKMP, and BKMP2). The new surfaces displayed a considerably improved representation of the long-range anisotropy.
AB - A hierarchical family of global analytic Born-Oppenheimer potential energy surfaces for the H3 system was given. The surfaces, denoted A2, A3, A4, and CCI, were fitted to accurate MRCI energies of aug-cc-pVDZ, aug-cc-pVTZ, aug-cc-pVQZ, and complete basis set (CBS) quality was estimated. These new surfaces were compared to the earlier analytic H3 surfaces (LSTH, DMBE, BKMP, and BKMP2). The new surfaces displayed a considerably improved representation of the long-range anisotropy.
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U2 - 10.1063/1.1432319
DO - 10.1063/1.1432319
M3 - Article
AN - SCOPUS:0037040779
SN - 0021-9606
VL - 116
SP - 4142
EP - 4161
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 10
ER -