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 language | English |
|---|---|
| Pages (from-to) | 131-139 |
| Number of pages | 9 |
| Journal | Theoretical Chemistry Accounts |
| Volume | 104 |
| Issue number | 2 |
| Publication status | Published - Jun 2000 |
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Keywords
- Density functional theory
- TiH
- TiH
- Transition-metal hydrides
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
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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 journal › Article
}
TY - JOUR
T1 - The Ti2H2 molecule
T2 - Terminal or bridging hydrogens ?
AU - Pápai, I.
PY - 2000/6
Y1 - 2000/6
N2 - 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.
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.
KW - Density functional theory
KW - TiH
KW - TiH
KW - Transition-metal hydrides
UR - http://www.scopus.com/inward/record.url?scp=0034417982&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0034417982&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0034417982
VL - 104
SP - 131
EP - 139
JO - Theoretical Chemistry Accounts
JF - Theoretical Chemistry Accounts
SN - 1432-881X
IS - 2
ER -