Accurate Potential Energy Surfaces and Beyond: Chemical Reactivity, Binding, Long-Range Interactions, and Spectroscopy
1Department of Chemistry, Rice University, MS-60, P.O. Box 1892, Houston, TX 77251, USA
2Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA 30322, USA
3SETI Institute and NASA Ames Research Center, MS 245-6, Moffett Field, CA 94035-1000, USA
4Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal
Accurate Potential Energy Surfaces and Beyond: Chemical Reactivity, Binding, Long-Range Interactions, and Spectroscopy
Description
The concept of the potential energy surface (PES) plays a critical role in the description, simulation, and modeling of molecular systems. It provides the basis for understanding the processes associated with the nuclear motions in molecules. By going beyond the characteristic stationary points and barriers, full-dimensional, accurate PESs have a very broad range of potential applications in many areas of physical chemistry.
Recent developments in the high-level ab initio theory and computer programs allowed accurate electronic energies to be computed more efficiently, thus providing affordable means for generating high-quality PESs. Such PESs are essential for analysis and simulations of IR/Raman spectra. PES regions dominated by van der Waals interactions are essential for low-temperature phenomena and molecular stacking. Although traditionally most PESs are built for the lowest electronic state, PESs for excited states are also important. When several electronic states (and PESs) come close, the adiabatic approximation breaks down and nonadiabatic coupling terms must be considered in processes like photochemical reactions. PES studies focusing on crossings as well as “avoided crossings” and conical intersections are of a particular interest.
We invite investigators to contribute original research articles and reviews that will stimulate the continuing efforts in this blooming field of development and applications of accurate PESs. Potential topics include, but are not limited to:
- Recent developments in ab initio methods addressing the nondynamic and dynamic electron correlation problems, especially in the regions where chemical bonds are broken
- Recent advances in constructing ab initio PESs of complete basis set limit
- Novel strategies for constructing full-dimensional, permutation-invariant PESs based on ab initio data
- Advances in calculating reaction paths, stationary points, and conical intersections
- New efficient strategies for constructing accurate PESs for larger molecular systems
- Recent advances in obtaining PESs yielding “near-spectroscopic accuracy” in rovibrational spectra and other observables
- Advances of ab initio methods dealing with nonadiabatic couplings and relativistic effects (scalar relativity and spin-orbit coupling) on PES
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