Xabier Lopez et al.
The journal of physical chemistry. A, 119(27), 6981-6988 (2015-06-13)
Radical formation through homolytic X-H bond cleavage in LiH, BH, CH4, NH3, H2O, and HF is investigated using natural orbital functional theory in its recent PNOF6 implementation, which includes interelectron-pair correlation, and the results are compared to those of the