An electron impact energy-loss study of triplet states of acetylene

Wilden, D G; Hicks, Peter; Comer, John

doi:10.1088/0022-3700/10/10/009

Cited by 23 publications

(23 citation statements)

References 11 publications

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“…1 1 P g p r should appear about half an eV below 1 1 D g p p . The alternative assignment of this band to 1 1 D g discussed in [1,32,50] and supported by experiments of Ashfold et al [55] is much more likely on the basis of the present calculations.…”

Section: Active Space Orbitalssupporting

confidence: 82%

“…The assignments for the ®rst series preferred by these authors are shown in Table 6 together with their and our theoretical results. There is very little doubt that an assignment of 1 1 P g p r to the band at 9.01 eV, which was discussed at least as a possibility in several investigations [1,32,50], is not correct. 1 1 P g p r should appear about half an eV below 1 1 D g p p .…”

Section: Active Space Orbitalsmentioning

confidence: 99%

See 1 more Smart Citation

Excited states of acetylene: a CASPT2 study

Malsch

Rebentisch

Swiderek

et al. 1998

Theoretical Chemistry Accounts: Theory, Computation, and Modeli

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Valence and low-lying Rydberg states of acetylene (C 2 H 2 ) are reexamined in the singlet as well as in the triplet manifold. The major goal of this work is a better understanding of the valence states that contribute to the low-energy electron-energy-loss spectrum recorded under conditions where transitions to triplet states are enhanced. An appropriate theoretical treatment of these states has to include the low-lying Rydberg states because of their energetic proximity to some of the valence states. The CASSCF/CASPT2 method provides a suitable framework for such a task. For some important states the geometry was optimized at the CASPT2 level to allow a comparison with the results of other highly accurate methods that have been applied to acetylene in the past.

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Section: Active Space Orbitalssupporting

confidence: 82%

Section: Active Space Orbitalsmentioning

confidence: 99%

Excited states of acetylene: a CASPT2 study

Malsch

Rebentisch

Swiderek

et al. 1998

Theoretical Chemistry Accounts: Theory, Computation, and Modeli

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“…Threshold energies for the formation of neutral fragments determined in photoabsorption experiments are 7.5 eV for H/C 2 H, 8.7 eV for C 2 /H 2 , and 10.6 eV for CH/CH pairs. Electron-impact energy loss spectra 75 show that the vibrational progression of the two triplet states ends below the dissociation threshold. On the other hand, theC 1 P u state, with the threshold some 0.5 eV above the C-H bond energy, is auto-dissociating (see, for example, Zhang et al…”

Section: Dissociation Cross Sectionmentioning

confidence: 99%

Cross Sections for Electron Collisions with Acetylene

Song¹,

Yoon²,

Cho

et al. 2017

Journal of Physical and Chemical Reference Data

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Cross section data are compiled from the literature for electron collisions with the acetylene (HCCH) molecule. Cross sections are collected and reviewed for total scattering, elastic scattering, momentum transfer, excitations of rotational and vibrational states, dissociation, ionization, and dissociative attachment. The data derived from swarm experiments are also considered. For each of these processes, the recommended values of the cross sections are presented. The literature has been surveyed through early

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“…Electron energy loss spectra have confirmed the existence of two triplet states in this region [52]. Strong singlet-triplet interaction in C2H2($1) with coupling matrix elements on the order of 10 .2 cm-1 have been observed for the v'3 = 2-4 rovibronic levels by Zeeman quantum beat spectroscopy [52]. The v~ = 0-3 J = 0 levels are also found to couple with neighboring triplet states and a coupling strength of about 10 .4 cm -1 was measured for the v;=0 level by Zeeman anticrossing spectroscopy [54].…”

Section: A Glyoxal Ar Complexesmentioning

confidence: 72%

“…In addition, potential minima in the vinylidene configuration are also predicted for both T~ and T 2 surfaces [51]. Electron energy loss spectra have confirmed the existence of two triplet states in this region [52]. Strong singlet-triplet interaction in C2H2($1) with coupling matrix elements on the order of 10 .2 cm-1 have been observed for the v'3 = 2-4 rovibronic levels by Zeeman quantum beat spectroscopy [52].…”

Section: A Glyoxal Ar Complexesmentioning

confidence: 74%