The Ti2H2 molecule: Terminal or bridging hydrogens ?

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Abstract

Density functional calculations carried out for Ti2H2 show that several structures are thermodynamically stable with respect to Ti2 + H2. The ground state of Ti2H2 is found to be 3B1 and it involves two hydrogen bridges in a nonplanar C2r, arrangement. The 1A1 state and other triplet states of the bridging structure are only a few kilocalories per mole above the ground state. The 1+g state, which corresponds to the Ti analogue of acetylene, is energetically less favored than the bridging structure but it is still bound relative to Ti2 + H2. Results are also presented for the Ti2H molecule. Both bridging and terminal isomers are found to be very stable due to the formation of strong covalent Ti - H bonds. A comparison of the calculated harmonic vibrational frequencies and IR intensities of Ti2H2 and Ti2H isomers with the spectra from matrix isolation IR studies on Ti2/H2 indicates that these molecules may have been produced in low-temperature reactions.

Original languageEnglish
Pages (from-to)131-139
Number of pages9
JournalTheoretical Chemistry Accounts
Volume104
Issue number2
Publication statusPublished - Jun 2000

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Isomers
Ground state
Hydrogen
isomers
Acetylene
Molecules
ground state
Vibrational spectra
hydrogen
acetylene
atomic energy levels
Density functional theory
molecules
isolation
analogs
harmonics
matrices
Temperature

Keywords

  • Density functional theory
  • TiH
  • TiH
  • Transition-metal hydrides

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

The Ti2H2 molecule : Terminal or bridging hydrogens ? / Pápai, I.

In: Theoretical Chemistry Accounts, Vol. 104, No. 2, 06.2000, p. 131-139.

Research output: Contribution to journalArticle

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AB - Density functional calculations carried out for Ti2H2 show that several structures are thermodynamically stable with respect to Ti2 + H2. The ground state of Ti2H2 is found to be 3B1 and it involves two hydrogen bridges in a nonplanar C2r, arrangement. The 1A1 state and other triplet states of the bridging structure are only a few kilocalories per mole above the ground state. The 1∑+g state, which corresponds to the Ti analogue of acetylene, is energetically less favored than the bridging structure but it is still bound relative to Ti2 + H2. Results are also presented for the Ti2H molecule. Both bridging and terminal isomers are found to be very stable due to the formation of strong covalent Ti - H bonds. A comparison of the calculated harmonic vibrational frequencies and IR intensities of Ti2H2 and Ti2H isomers with the spectra from matrix isolation IR studies on Ti2/H2 indicates that these molecules may have been produced in low-temperature reactions.

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