Recombination of hydrogen atoms in solution. Model calculations on spin effects

Abstract

A computer model is presented for reactions in a spur containing two radicals plus two solvated electrons or two hydrogen atoms. Spin-correlation effects are calculated explicitly. Electron exchange in encounters can transfer singlet character, i.e. ability to react, from one pairing to another. When hydrogen atoms are involved the hyperfine coupling leads to distinctive magnetic-field effects on the product yields and to changes in the ortho-/para-hydrogen ratio.