Publications by authors named "Thomas Dalton Andress"
Article Synopsis
- The study calculates the free energy of hydration, electron affinities in gas and aqueous phases, and aqueous reduction potentials for halogens and their anions (F, Cl, Br, I, and others) using an advanced electronic structure method, yielding reliable results.
- Gas phase electron affinities were derived from high-level quantum chemistry calculations, showing strong agreement with existing experimental data.
- The research also predicts aqueous reduction potentials for various halogen species with a close correlation (within 0.06 V) to experimental values, expanding knowledge on redox couples that lack experimental data, especially for iodine and interhalogen anions.
The aqueous electron affinity and aqueous reduction potentials for F, Cl, Br, I, OH, SH, SeH, TeH, ClO, BrO, and IO were calculated using electronic structure methods for explicit cluster models coupled with a self-consistent reaction field (SMD) to treat the aqueous solvent. Calculations were conducted using MP2 and correlated molecular orbital theory up to the CCSD(T)-F12b level for water tetramer clusters and MP2 for octamer cluster. Inclusion of explicit waters was found to be important for accurately predicting the redox potentials in a number of cases.
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