Was H2− observed in solid H2? A theoretical answer

Abstract Density Functional Theory (DFT) and ab initio CI cluster calculations were performed to simulate the hyperfine coupling constants of charged hydrogenic systems in solid hydrogen. Possible clusters are the complexated H 2 + and H 2 − ions. The isotropic hyperfine coupling constant in a H 6 + cluster was found to be around 572 MHz, in excellent agreement with the experimentally observed 569 MHz. The convergence upon the size of the clusters studied was investigated with two different H 14 ± clusters.