Terahertz spectroscopy of 25MgH (X2Σ +) and 67ZnH (X2Σ+): Bonding in simple metal hydrides

Matthew P. Bucchino, Lucy M. Ziurys

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


Pure rotational spectra of 25MgH (X2Σ +) and 67ZnH (X2Σ+) were recorded using direct absorption techniques. These free radicals were synthesized by the reaction of metal vapor, generated in a Broida-type oven, with H2 in a dc discharge. The N = 0 → 1 and N = 1 → 2 transitions were recorded for both species in the frequency range 342-789 GHz. Spin-rotation and metal and proton hyperfine interactions were resolved in the spectra. From these data, rotational, fine structure, and hyperfine constants were determined, including the Fermi contact, dipolar, and electric quadrupole parameters of the 25Mg and 67Zn nuclei. Comparison of the metal and proton hyperfine terms suggests that the unpaired electron resides in a σ molecular orbital that has significant s contributions from both the metal and the hydrogen atoms. The dipolar terms for both metals are relatively large, in contrast to those of the proton, and indicate spσ and possibly sdσ (zinc only) orbital hybridization. The quadrupole constants arise principally from the p/d orbital character of the unpaired electron, although there is a non-negligible polarization contribution. These results suggest significant covalent character in both MgH and ZnH, in contrast to their fluoride analogs.

Original languageEnglish (US)
Pages (from-to)9732-9737
Number of pages6
JournalJournal of Physical Chemistry A
Issue number39
StatePublished - Oct 3 2013

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry


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