Physics NotePublished
Density Functional Study of Fe Bound to Ammonia
Joice Terra; D. Guenzburger
1994
Publication details
- Authors
- Joice Terra; D. Guenzburger
- Type
- Physics Note
- Status
- Published
- Publication date
- 1994
- Description
- Density functional calculations were performed to investigate the species formed by the interaction of an Fe atom and ammonia. The Discrete Variational method was employed and total energy calculations were performed for several configurations. It was found that the ground state is a <math>^{5}E\,\!</math>, with Fe configuration <math> \sim \,\!</math> <math>3d^{6.6}4s^{1.1.}\,\!</math>; the Fe-N interatomic distance was determined to be <math>1.98 \AA </math>. The hyperfine parameters isomer shift, quadrupole splitting and magnetic hyperfine field were also calculated, and compared to reported experimental values obtained by Mössbauer spectroscopy in frozen ammonia.
- Year
- 1994
- Number
- CBPF-NF-022/94
- Linked to a thesis
- No
- Linked to a grant
- No