TY - JOUR
T1 - Potentials interpolated with potentials
T2 - The six-dimensional B̃ state surface of thiophosgene
AU - Strickler, B.
AU - Gruebele, M.
N1 - Funding Information:
The authors would like to thank Michal Ben-Nun and Todd Martinez for useful discussions. This research was funded by a grant from the NSF (CHE 99-86670). MG gratefully acknowledges a Camile and Henry Dreyfus Scholarship.
PY - 2001/11/23
Y1 - 2001/11/23
N2 - We present a new method for fitting potential energy surfaces (PESs), which combines the compactness of analytical fits with the flexibility of interpolation. In essence, potentials are interpolated with potential-shaped interpolation functions. Numerically efficient global PESs are constructed from a few interpolation points, updated as new regions are sampled, and easily constrained by spectroscopic and thermodynamic data. As an application, we compute an interpolated potential surface for the B̃ state of thiophosgene, which combines CASSCF calculations with refinement based on experimental vibrational frequencies and tunneling splittings.
AB - We present a new method for fitting potential energy surfaces (PESs), which combines the compactness of analytical fits with the flexibility of interpolation. In essence, potentials are interpolated with potential-shaped interpolation functions. Numerically efficient global PESs are constructed from a few interpolation points, updated as new regions are sampled, and easily constrained by spectroscopic and thermodynamic data. As an application, we compute an interpolated potential surface for the B̃ state of thiophosgene, which combines CASSCF calculations with refinement based on experimental vibrational frequencies and tunneling splittings.
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U2 - 10.1016/S0009-2614(01)01153-8
DO - 10.1016/S0009-2614(01)01153-8
M3 - Article
AN - SCOPUS:0038657185
SN - 0009-2614
VL - 349
SP - 137
EP - 145
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -