TY - JOUR
T1 - Ab initio potential energy surface for IHI-b. Simulation of IHI- photodetachment spectra
AU - Schatz, George C.
AU - Florance, Scott
AU - Lee, Timothy J.
AU - Bauschlicher, Charles W.
N1 - Funding Information:
GCS and SF were supported by NSF Grant CHE-9016490. The CCSD(T) calculations were performed at NASA Ames. The remaining calculations were done at the National Center for Supercomputing Applications (NCSA). We thank R. Mayrhofer, J.M. Bowman and B. Gazdy for providing IHI-vibrational energies which corrected our earlier values.
PY - 1993/2/5
Y1 - 1993/2/5
N2 - Ab initio calculations are used to develop a potential energy surface for the IHI- molecule. Wavefunctions for some of the lowest vibrational states associated with this surface are then used to calculate transition state photodetachment spectra. The resulting spectra show small but important changes relative to those obtained previously with a harmonic force field. The spectra associated with IHI- vibrationally excited states are significantly different from the ground state, revealing more details of the IHI transition state structure.
AB - Ab initio calculations are used to develop a potential energy surface for the IHI- molecule. Wavefunctions for some of the lowest vibrational states associated with this surface are then used to calculate transition state photodetachment spectra. The resulting spectra show small but important changes relative to those obtained previously with a harmonic force field. The spectra associated with IHI- vibrationally excited states are significantly different from the ground state, revealing more details of the IHI transition state structure.
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U2 - 10.1016/0009-2614(93)90037-2
DO - 10.1016/0009-2614(93)90037-2
M3 - Article
AN - SCOPUS:3943065432
VL - 202
SP - 495
EP - 500
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 6
ER -