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• W2601532155 abstract "Potential energy surfaces are a central tool to rationalize, in a multidimensional system, how distortions along defined degrees of freedom link conformation and structural modifications to energy. The local and global mimima define stable conformations and the ground state. Crossings between the ground- and electronically excited-state potential energy surfaces often define rate-limiting steps in chemistry. Here, optically excited or spin-excited states live on different potential energy surfaces. How a molecular wavepacket propagating on a potential energy surface bifurcates at, e.g., a saddle point creates selectivity in a reaction pathway. As a fully quantum mechanical description, wavepacket interference plays an important role. In chemistry, active atomic sites are at the core of excitations, bond creation, and breaking, and thus detailed local information on the potential energy surface surrounding these active atomic centers holds the key to rate and selectivity. The electronic ground state is exp..." @default.
• W2601532155 created "2017-04-07" @default.
• W2601532155 creator A5001502697 @default.
• W2601532155 creator A5009809711 @default.
• W2601532155 date "2017-03-04" @default.
• W2601532155 modified "2023-09-27" @default.
• W2601532155 title "Local Maps of Potential Energy Surfaces and Chemical Pathways" @default.
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• W2601532155 doi "https://doi.org/10.1080/08940886.2017.1289799" @default.
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