MOLECULAR INTERACTIONS IN EXCITED STATES
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Date
1973
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Ohio State University
Abstract
Interactions of an excited state molecule with ground state molecules have important implications in emission and photochemical processes in solutions. In this report the electron hole potential (EHP)SCF method we proposed $recently^{1}$ is applied to ab initio calculations of $n \rightarrow \Pi^{*}$ and $\pi - \pi^{*}$ states of $H_{2} CO$ and acrolein $(H_{2}C = CHCHCO)$ interacting with $H_{2} O.$ Furthermore, the EHP method is extended to multi-configurational wave functions. This allows one to study the interaction between a ground state molecule and an excited state molecule of the same kind, such as excited dimers. The method is applied to lower excited states of formic acid dimer mainly to examine the potential energy curve for the symmetric proton transfer and the splitting of the monomers’ electronic transitions due to the interaction. $^{1}$K. Morokuma and S. Iwata, Chemical Physics Letters 16, 192 (1972).
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Author Institution: Department of Chemistry, The University of Rochester