2Π–X2Σ+Electronic Bands of Titanium Methylidyne, TiCH, near 725 nm Wavelength

Barnes, M.; Merer, A. J.; Metha, Gregory F.

doi:10.1006/jmsp.1996.7179

Cited by 33 publications

(22 citation statements)

References 15 publications

(18 reference statements)

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“…19-21 As a reference point, we calculated the TiCH molecule, which has been experimentally studied. 22 The Ti-C and C-H bond lengths of 2 Σ + ground-state TiCH were predicted to be 1.688 and 1.093 Å, compared to the experimental values of 1.728 and 1.085 Å. The Ti-C stretching and TiCH bending vibrational frequencies were observed at 855 and 578 cm -1 , whereas DFT calculation gave values of 947.8 and 604.2 cm -1 .…”

Section: Resultsmentioning

confidence: 95%

Reactions of Titanium Dioxides with Acetylene Molecules. A Matrix Isolation FTIR and Density Functional Study

et al. 2003

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Reactions of titanium dioxide with acetylene molecules have been studied using matrix isolation infrared absorption spectroscopy. The titanium dioxide molecules were prepared by the reactions of laser-ablated titanium atoms with dioxygen. In solid argon, titanium dioxide molecule reacted with acetylene to form the TiO 2 -C 2 H 2 complex spontaneously on annealing. The complex underwent photochemical rearrangement to the OTi(OH)CCH and H 2 Ti(CO) 2 isomers upon UV-visible photolysis. The product absorptions were identified by isotopic substitutions and density functional calculations of isotopic frequencies.

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Section: Resultsmentioning

confidence: 95%

Reactions of Titanium Dioxides with Acetylene Molecules. A Matrix Isolation FTIR and Density Functional Study

et al. 2003

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“…6,7,14,15 This observation suggests that the addition of an H atom to VC to form VCH(X 3 1 ) has the effect of stabilizing the 9σ orbital, such that photoionization of VCH favors the ejection of an electron from the 1δ orbital. Titanium methylidyne (TiCH) 5 is isoelectronic with VCH + . The fact that the TiCH(X) ground state is found to have the 2 + symmetry 5 can be taken as strong support for the symmetry assignment of VCH + (X 2 + ) in the present study.…”

Section: -15mentioning

confidence: 99%

“…1 Previous rotationally resolved spectroscopic studies have provided precise spectroscopic constants and thus structural parameters for many neutral MC and MCH species. [2][3][4][5][6][7][8] However, similar rotationally resolved spectroscopic studies on MC + and MCH + ions are lacking. We have recently succeeded in performing high-resolution pulsed field ionizationphotoelectron (PFI-PE) 9, 10 studies for diatomic MX + (X = C, O, and N) species based on two-color visibleultraviolet (VIS-UV) excitation scheme, which has allowed fully rotationally selected and resolved spectroscopic measurement for MX + cations.…”

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confidence: 99%

Communication: State-to-state photoionization and photoelectron study of vanadium methylidyne radical (VCH)

Luo

Zhang

Huang

et al. 2014

The Journal of Chemical Physics

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By employing the infrared (IR)-ultraviolet (UV) laser excitation scheme, we have obtained rotationally selected and resolved pulsed field ionization-photoelectron (PFI-PE) spectra for vanadium methylidyne cation (VCH+). This study supports that the ground state electronic configuration for VCH+ is …7σ28σ23π49σ1 $(\tilde X$(X̃2Σ+), and is different from that of …7σ28σ23π41δ1 ($\tilde X$X̃2Δ) for the isoelectronic TiO+ and VN+ ions. This observation suggests that the addition of an H atom to vanadium carbide (VC) to form VCH has the effect of stabilizing the 9σ orbital relative to the 1δ orbital. The analysis of the state-to-state IR-UV-PFI-PE spectra has provided precise values for the ionization energy of VCH, IE(VCH) = 54 641.9 ± 0.8 cm−1 (6.7747 ± 0.0001 eV), the rotational constant B+ = 0.462 ± 0.002 cm−1, and the v2+ bending (626 ± 1 cm−1) and v3+ V–CH stretching (852 ± 1 cm−1) vibrational frequencies for VCH+($\tilde X$X̃2Σ+). The IE(VCH) determined here, along with the known IE(V) and IE(VC), allows a direct measure of the change in dissociation energy for the V–CH as well as the VC–H bond upon removal of the 1δ electron of VCH($\tilde X$X̃3Δ1). The formation of VCH+($\tilde X$X̃2Σ+) from VCH($\tilde X$X̃3Δ1) by photoionization is shown to strengthen the VC–H bond by 0.3559 eV, while the strength of the V–CH bond remains nearly unchanged. This measured change of bond dissociation energies reveals that the highest occupied 1δ orbital is nonbonding for the V–CH bond; but has anti-bonding or destabilizing character for the VC–H bond of VCH($\tilde X$X̃3Δ1).

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“…Several new electronic states of TiO have been identified (Barnes, Merer & Metha 1997). Theoretical transition moments in all the low-lying singlet and triplet systems of TiO have been computed (Langhoff 1997).…”

Section: Electronic Spectramentioning

confidence: 99%

Commission 14: Atomic and Molecular Data: (Donnees Atomiques et Moleculaires)

Rostas¹,

Smith²,

Berrington³

et al. 2000

Trans. Int. Astron. Union

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In recognition of its special interdisciplinary character, IAU Commission 14 is linked directly to the Executive Committee. The Commission’s role is to inform the astronomical community of new developments in the diverse fields of research which involve atoms and molecules. Conversely it endeavors to sensitize the research community active in those fields to the specific needs of astronomy, especially concerning basic data and modeling tools. More generally, Commission 14 tries to foster long term relations and collaborations between the two communities and, when necessary, to alert funding authorities to the specific needs of ground and space based astronomy for specific atomic and molecular data. This report is one of the main contributions of Commission 14 to the information of the astronomical community. Several meetings concerned, at least in part, with the need and availability of atomic and molecular data for astrophysics were also sponsored or co-sponsored. In the last triennium, Commission 14 cosponsored IAU Symposium 194 “Astrochemistry: From Molecular Cloud to Planetary Systems” held in Sogwipo (Korea) from Aug. 23 to 27, 1999 and organized by Commission 34. A Joint Discussion: JD1 on “Atomic and Molecular Data for Astrophysics, New Developments, Case Studies and Future Needs” has been planned for the XXIVth IAU General Assembly in Manchester (Aug. 7-19, 2000) and cosponsored by Commissions 15, 16, 29, 34, 36, 40 and 44. Several other Joint Discussions to be held at the Manchester General Assembly are co-sponsored by this commission.

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2Π–X2Σ+Electronic Bands of Titanium Methylidyne, TiCH, near 725 nm Wavelength

Cited by 33 publications

References 15 publications

Reactions of Titanium Dioxides with Acetylene Molecules. A Matrix Isolation FTIR and Density Functional Study

Reactions of Titanium Dioxides with Acetylene Molecules. A Matrix Isolation FTIR and Density Functional Study

Communication: State-to-state photoionization and photoelectron study of vanadium methylidyne radical (VCH)

Commission 14: Atomic and Molecular Data: (Donnees Atomiques et Moleculaires)

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