Infrared-Vacuum Ultraviolet Pulsed Field Ionization-Photoelectron Study of C₂H₄ ⁺ Using a High-Resolution Infrared Laser

Journal Article · Wed Feb 20 00:00:00 EST 2008 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/jp711684w· OSTI ID:959198

Xing, Xi ^[1]; Reed, Beth ^[1]; Bahng, Mi-Kyung ^[1]; Ng, Cheuk-Yiu ^[1]

---

1. Univ. of California, Davis, CA (United States)

The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. The infrared (IR)-vacuum ultraviolet (VUV)-pulsed field ionization-photoelectron (IR-VUV-PFI-PE) spectrum for C₂H₄(X ¹A_g, V₁₁ = 1, N'_Ka'Kc'=3₀₃) in the VUV range of 83 000-84 800 cm^-1 obtained using a single mode infrared laser revealed 24 rotationally resolved vibrational bands for the ion C₂H₄ +(X ²B_3u) ground state. The frequencies and symmetry of the vibrational bands thus determined, together with the anharmonic frequency predictions calculated at the CCSD(T)/aug-cc-pVQZ level, have allowed the unambiguous assignment of these vibrational bands. These bands are mostly combination bands. The measured frequencies of these bands yield the fundamental frequencies for V₈ ⁺ ) 1103± ( 10 cm^-1 and V₁₀ ⁺ ) 813 ( 10 cm^-1 of C₂H₄ +(X ²B_3u), which have not been determined previously. The present IR-VUV-PFI-PE study also provides truly rovibrationally selected and resolved state-to-state cross sections for the photoionization transitions C₂H₄(X~¹A_g; V₁₁, N'_Ka'Kc') → C₂H₄ +(X^{~ 2}B_3u; V_i ⁺, N⁺ _{Ka +Kc +}), where N'_Ka'Kc' denotes the rotational level of C₂H₄(X^{~ 1}Ag; V₁₁), and V_i ⁺ and N⁺ _{Ka +Kc +} represent the vibrational and rotational states of the cation.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 959198
• Journal Information: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 112, Issue 12; ISSN 1089-5639
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CROSS SECTIONS
GROUND STATES
PHOTOIONIZATION
ROTATIONAL STATES
SYMMETRY
VIBRATIONAL STATES
ETHYL RADICALS
INFRARED RADIATION
ULTRAVIOLET RADIATION
SPECTRA
Environmental Molecular Sciences Laboratory