Location
Coulter Hall, Room 211
Start Date
20-5-2017 11:10 AM
Description
I will review a general approach to develop and employ full-dimensional potential and dipole moment surfaces in VSCF/VCI calculations of highly-coupled vibrational motion in proton-bound complexes. Examples include the proton-bound N2 [1] and CO[2] dimers and proton-bound water clusters, H7O4+ and H9O4+.[3] A controversy about the latter “Eigen” complex will be addressed, as it points out some limitations of “ab initio molecular dynamics” approaches to IR spectroscopy.
Relational Format
Conference proceeding
Recommended Citation
Bowman, Joel, "IL13. Proton-Bound Complexes: A Major Challenge for Vibrational Analysis" (2017). Southeast Theoretical Chemistry Association Meeting (SETCA). 30.
https://egrove.olemiss.edu/setca/2017/schedule/30
IL13. Proton-Bound Complexes: A Major Challenge for Vibrational Analysis
Coulter Hall, Room 211
I will review a general approach to develop and employ full-dimensional potential and dipole moment surfaces in VSCF/VCI calculations of highly-coupled vibrational motion in proton-bound complexes. Examples include the proton-bound N2 [1] and CO[2] dimers and proton-bound water clusters, H7O4+ and H9O4+.[3] A controversy about the latter “Eigen” complex will be addressed, as it points out some limitations of “ab initio molecular dynamics” approaches to IR spectroscopy.
Comments
Download includes an expanded abstract with collaborators, institutional affiliations and cited references.