Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules. Supplement B

Jacox, Marilyn E.

doi:10.1063/1.1497629

Cited by 221 publications

(115 citation statements)

References 2 publications

Supporting

Mentioning

107

Contrasting

Order By: Relevance

“…The second line for each species lists the harmonic frequencies (ω e ) for that species. For most of these species the harmonic frequencies are derived from experimental spectroscopic rotational-vibrational lines, while for H 2 Experimental values for the vibrational frequencies for HO 2 and H 2 O 2 can be found in the review by Jacox [206,207]. There is a single high resolution measurement of the vibrational frequencies of H 2 O 3 by Engdahl and Nelander [219].…”

Section: Zero Point Energies and Vibrational Frequenciesmentioning

confidence: 99%

An Evaluation of Gas Phase Enthalpies of Formation for Hydrogen-Oxygen (HxOy) Species

Burgess¹

2016

J. RES. NATL. INST. STAN.

View full text Add to dashboard Cite

We have compiled gas phase enthalpies of formation for nine hydrogen-oxygen species (HxOy) and selected recommended values for H, O, OH, H2O, HO2, H2O2, O3, HO3, and H2O3. The compilation consists of values derived from experimental measurements, quantum chemical calculations, and prior evaluations. This work updates the recommended values in the NIST-JANAF (1985) and Gurvich et al. (1989) thermochemical tables for seven species. For two species, HO3 and H2O3 (important in atmospheric chemistry) and not found in prior thermochemical evaluations, we also provide supplementary data consisting of molecular geometries, vibrational frequencies, and torsional potentials which can be used to compute thermochemical functions. For all species, we also provide supplementary data consisting of zero point energies, vibrational frequencies, and ion reaction energetics.

show abstract

Section: Zero Point Energies and Vibrational Frequenciesmentioning

confidence: 99%

An Evaluation of Gas Phase Enthalpies of Formation for Hydrogen-Oxygen (HxOy) Species

Burgess¹

2016

J. RES. NATL. INST. STAN.

View full text Add to dashboard Cite

show abstract

“…This energy difference could be ascribed to the fragments internal excitation, e.g., Br + ( 1 D 2 ) at 1.41 eV (11409 cm -1 ) [35] and translational energy. For the CH 3 radical no spectroscopic data are available for electronic excited states between the ground state and the first 3sa' 1 Rydberg state at 5.729 eV (46205 cm -1 ) [36]. At the geometry of the X 2 A 2 '' state the excited 2 E' ( 4 E') valence state is found by our calculations at 7.15 eV (11.28 eV) at the CCSD (FC)/pc-pVTZ level.…”

Section: (B))mentioning

confidence: 99%

“…Recently, however, Gottfried and Oka [39] measured the near-infrared spectrum of CH 2 between 11000 and 13 000 cm -1 : X (0, υ, 0) → Ã(0,0,0) vibronic transitions with v = 3-10 are reported. Considering BH 2 as the isoelectronic species of CH 2 + , its first electronic state is a linear 2 B 1 state lying at 5150 cm -1 [40] (0.639 eV) or 4194.1 cm -1 [36] (0.520 eV) above the X 2 A 1 ground state. These states result from the Renner-Teller splitting of the linear 2 ∏ state.…”

Section: The Chmentioning

confidence: 99%

About the photoionization of methyl bromide (CH3Br). Photoelectron and photoionization mass spectrometric investigation

et al. 2006

View full text Add to dashboard Cite

The threshold photoelectron (TPES) and the photoionization mass spectrometric study of CH 3 Br in the 8-20 eV photon energy range is presented. The interpretation and assignments are supported by ab initio calculations. The TPES shows several new discrete features in the Jahn-Teller split ground state X 2 E( 2 A'-2 A") of CH 3 Br + . An additional continuous band starts at about 11.8 eV. These observations are both correlated with direct ionization and autoionizing transitions. This is supported by constant ion state (CIS) spectroscopy. A large enhancement of the transitions to the A 2 A and B E states is ascribed to important autoionizing contributions. Based on the present calculations, the weak to very weak bands in the 17.5-22.0 eV photon energy range were mainly assigned to 2a 1 -1 ionization and to double excitations described essentially by the 2e -2 4a 1 1 and le -1 2e -1 4a 1 1 configurations. The photoionization mass spectrometric study allowed us to investigate in detail the ionization and dissociation of CH 3 Br + leading to CH 2 + , CH 3 + , Br + and CH 2 Br + from threshold up to 20 eV photon energy. The experimental data are compared to ab initio dissociation energies. At the onset, the CH 3 + and CH 2 Br + fragment ion production is correlated with the ground state of CH 3 Br + and both fragment ions have to appear through dissociative autoionization from the (3a 1 1 /1e 3 )6s or 5s Rydberg state. This interpretation is supported by the photoabsorption spectrum measured recently in the same photon energy range. At higher energies, beside a likely direct (pre)dissociation of the Ã 2 A 1 and B 2 E states of CH 3 Br + , autoionization also contributes to the fragmentation in all decay channels. Avoided crossings in a manifold of 2 A' states are likely to be involved. This is supported by ab initio calculations. For CH 3 + the photoion-pair process is analyzed and detailed assignments are proposed on the basis of our latest VUV photoabsorption spectroscopic data.

show abstract

“…Based on previous publications (Coates 2000;Jacox 2003), the FTIR spectroscopy shown in Fig. 3 reveals the appearance of absorption bands for the spectrum numbers with absorption bands of 3500 to 2500, 1500 to 1675, and 1000 to 1300 (cm -1 ), which represent the functional groups of hydroxyl (OH) bonds, aromatic rings (C=C), and ether, respectively.…”

Section: Fourier Transform Infrared Analysismentioning

confidence: 99%

Characterization of Merbau Extractives as a Potential Wood-Impregnating Material

et al. 2016

View full text Add to dashboard Cite

aThis study aimed to investigate the major content of merbau extractives (ME) and their potential use as an impregnating material for low-quality timber. Extraction was done by maceration with ethanol, ethyl-acetate, and hot-water. Physico-chemical, phyto-chemical, UV-visible, and infrared spectroscopy, as well as py-GCMS analysis were then performed on dried extract. The results showed that organic solvent extractions resulted in much higher yields, by 12.50% than that of hot water (1.10%). The merbau extractives liquid obtained had a low acidity, with a pH ranging from 5 to 6, which is typical of phenolic compounds. Flavonoids and phenolics were found as the major compounds. UV-vis spectra showed that ME (λ=279 nm) consists of conjugated or aromatic systems, similar to standard resorcinol, which was used as the reference (λ=274 nm). The FTIR spectra showed the absorption bands at 3369 cm -1 that represent the functional group of hydroxyl (OH) bonds, and 1619 and 1510 cm -1 , representing the aromatic ring (C=C), which could be associated with resorcinol. The Py-GCMS showed that ME is predominated by resorcinol (C6H6O2) with a 79% concentration. The ME could be potentially used for producing phenolic/resorcinolic resin through polymerization, which could be applied for wood impregnation.

show abstract

Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules. Supplement B

Cited by 221 publications

References 2 publications

An Evaluation of Gas Phase Enthalpies of Formation for Hydrogen-Oxygen (HxOy) Species

An Evaluation of Gas Phase Enthalpies of Formation for Hydrogen-Oxygen (HxOy) Species

About the photoionization of methyl bromide (CH3Br). Photoelectron and photoionization mass spectrometric investigation

Characterization of Merbau Extractives as a Potential Wood-Impregnating Material

Contact Info

Product

Resources

About