TY - JOUR
T1 - Quasi-classical trajectory calculations on a fast analytic potential energy surface for the C(1D)+H2 reaction
AU - Bañares, Luis
AU - Aoiz, F. J.
AU - Vázquez, Saulo A.
AU - Ho, Tak San
AU - Rabitz, Herschel
N1 - Funding Information:
TSH is very grateful to B. Bussery-Honvault, P. Honvault and J.-M. Launay for sharing with us their CH 2 ab initio data set. SAV gratefully acknowledges Xunta de Galicia for financial support during his sabbatical stay at Universidad Complutense de Madrid. This research was supported by the Spanish Ministry of Science and Technology (Project BQU2002-04627-C02-02) and by the European Commission within the RT Network Reaction Dynamics (Contract HPRN-CT-1999-00007) (L.B. and F.J.A.) and by the United States Department of Energy, Office of Basic Sciences, Division of Chemical Sciences (T.S.H. and H.R.).
PY - 2003/6/11
Y1 - 2003/6/11
N2 - Quasi-classical trajectory (QCT) calculations have been carried out on a new implementation of the first singlet state ã1A′ potential energy surface (PES) of the C(1D)+H2 system based on a set of 1748 ab initio points previously reported. The implementation is performed by using the Reproducing Kernel Hilbert Space (RKHS) interpolation method, which allows the fast evaluation of the PES values and, particularly, their gradients analytically. Although there is a general good correspondence between the present surface and the previous version, the new PES is free of spurious small scale features and permits a faster evaluation of the PES and its gradients. The QCT results on the present PES are in general good agreement with those obtain on the previous PES.
AB - Quasi-classical trajectory (QCT) calculations have been carried out on a new implementation of the first singlet state ã1A′ potential energy surface (PES) of the C(1D)+H2 system based on a set of 1748 ab initio points previously reported. The implementation is performed by using the Reproducing Kernel Hilbert Space (RKHS) interpolation method, which allows the fast evaluation of the PES values and, particularly, their gradients analytically. Although there is a general good correspondence between the present surface and the previous version, the new PES is free of spurious small scale features and permits a faster evaluation of the PES and its gradients. The QCT results on the present PES are in general good agreement with those obtain on the previous PES.
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U2 - 10.1016/S0009-2614(03)00715-2
DO - 10.1016/S0009-2614(03)00715-2
M3 - Article
AN - SCOPUS:0038016652
VL - 374
SP - 243
EP - 251
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 3-4
ER -