Commit 72175af0 authored by User expired's avatar User expired
Browse files

Wrap lines in test for unformatted abstract field

parent 23d7a3c6
......@@ -26,7 +26,19 @@ eprint = {
}
,
abstract = { Mode-specific quasiclassical trajectory computations are performed for the F– + CH3I(vk = 0, 1) SN2 and proton-transfer reactions at nine different collision energies in the range of 1.0–35.3 kcal/mol using a full-dimensional high-level ab initio analytical potential energy surface with ground-state and excited CI stretching (v3), CH3 rocking (v6), CH3 umbrella (v2), CH3 deformation (v5), CH symmetric stretching (v1), and CH asymmetric stretching (v4) initial vibrational modes. Millions of trajectories provide statistically definitive mode-specific cross sections, opacity functions, scattering angle distributions, and product internal energy distributions. The excitation functions reveal slight vibrational SN2 inversion inhibition/enhancement at low/high collision energies (Ecoll), whereas large decaying-with-Ecoll vibrational enhancement effects for the SN2 retention (double inversion) and proton-transfer channels. The most efficient vibrational enhancement is found by exciting the CI stretching (high Ecoll) for SN2 inversion and the CH stretching modes (low Ecoll) for double inversion and proton transfer. Mode-specific effects do not show up in the scattering angle distributions and do blue-shift the hot/cold SN2/proton-transfer product internal energies. }
abstract = { Mode-specific quasiclassical trajectory computations are performed for the F– + CH3I(vk = 0, 1)
SN2 and proton-transfer reactions at nine different collision energies in the range
of 1.0–35.3 kcal/mol using a full-dimensional high-level ab initio analytical potential energy surface
with ground-state and excited CI stretching (v3), CH3 rocking (v6), CH3 umbrella (v2), CH3 deformation
(v5), CH symmetric stretching (v1), and CH asymmetric stretching (v4) initial vibrational modes.
Millions of trajectories provide statistically definitive mode-specific cross sections, opacity
functions, scattering angle distributions, and product internal energy distributions. The excitation
functions reveal slight vibrational SN2 inversion inhibition/enhancement at low/high collision energies
(Ecoll), whereas large decaying-with-Ecoll vibrational enhancement effects for the SN2 retention
(double inversion) and proton-transfer channels. The most efficient vibrational enhancement is found by
exciting the CI stretching (high Ecoll) for SN2 inversion and the CH stretching modes (low Ecoll) for
double inversion and proton transfer. Mode-specific effects do not show up in the scattering angle
distributions and do blue-shift the hot/cold SN2/proton-transfer product internal energies. }
}
EOF
}
......@@ -96,8 +108,8 @@ setUp() {
# _____________________________________________________________________________
testPrintNonAsciiCharacters() {
# Two lines contain non ascii characters.
assertEquals '2' "$(bib-format -p $fileOne | wc -l)"
# Three or two lines contain non ascii characters.
assertEquals '3' "$(bib-format -p $fileOne | wc -l)"
assertEquals '2' "$(bib-format -p $fileTwo | wc -l)"
assertTrue 'file1 contains á' "bib-format -p $fileOne | grep -q 'á'"
assertTrue 'file1 contains ó' "bib-format -p $fileOne | grep -q 'ó'"
......
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