Quasi -Bound States of the F center dot CH4 Complex

Schaepers D, Manthe U (2016)
JOURNAL OF PHYSICAL CHEMISTRY A 120(19): 3186-3195.

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The F + CH4 -> HF + CH3 reaction is an intensively studied prototypical example of a polyatomic reaction showing an early transition state. Prereactive complexes are assumed to play an important role in the dynamics of the reaction. In this work, the long-living resonance states resulting from the formation of a metastable F center dot CH4 complex are investigated in detail. Full-dimensional quantum dynamics calculations employing the multiconfigurational time-dependent Hartree (MCTDH) approach and a single adiabatic potential energy surface are used to study the low-lying quasi-bound states of the F center dot CH4 complex for vanishing total (nuclear) angular momentum. The computed dissociation energy of the F center dot CH4 complex with respect to the reactant asymptote is 170 cm(-1). About 60 resonance states with energies below the reactant asymptote are found. A detailed analysis of the computed wave function of the low-lying states shows an almost free relative rotation of F and CH4 and an approximately separable F center dot CH4 stretching vibration. The present results are compared with transition state spectroscopy experiments which study the photodetachment spectrum of the CH4F- anion.
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Schaepers D, Manthe U. Quasi -Bound States of the F center dot CH4 Complex. JOURNAL OF PHYSICAL CHEMISTRY A. 2016;120(19):3186-3195.
Schaepers, D., & Manthe, U. (2016). Quasi -Bound States of the F center dot CH4 Complex. JOURNAL OF PHYSICAL CHEMISTRY A, 120(19), 3186-3195. doi:10.1021/acs.jpca.5b11694
Schaepers, D., and Manthe, U. (2016). Quasi -Bound States of the F center dot CH4 Complex. JOURNAL OF PHYSICAL CHEMISTRY A 120, 3186-3195.
Schaepers, D., & Manthe, U., 2016. Quasi -Bound States of the F center dot CH4 Complex. JOURNAL OF PHYSICAL CHEMISTRY A, 120(19), p 3186-3195.
D. Schaepers and U. Manthe, “Quasi -Bound States of the F center dot CH4 Complex”, JOURNAL OF PHYSICAL CHEMISTRY A, vol. 120, 2016, pp. 3186-3195.
Schaepers, D., Manthe, U.: Quasi -Bound States of the F center dot CH4 Complex. JOURNAL OF PHYSICAL CHEMISTRY A. 120, 3186-3195 (2016).
Schaepers, Daniela, and Manthe, Uwe. “Quasi -Bound States of the F center dot CH4 Complex”. JOURNAL OF PHYSICAL CHEMISTRY A 120.19 (2016): 3186-3195.
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