Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
103 (1995), S. 8166-8173
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The thermal motion of CD+4 in the gas phase at 4 and 40 K is studied by means of a molecular dynamics method using the MP2/6-31G(d,p) force field. The thermal motion of CD+4 in the temperature range from 4 to 40 K does not involve a deuterium permutation on the picosecond time scale. The electronic energy fluctuations of CD+4 due to thermal motion are less than 0.7 kcal/mol at 4 K and 1.6 kcal/mol at 40 K, which is less than the energy barrier (3.4 kcal/mol at MP2 level) required for the permutation between two energy minimum C2v structures. On the basis of these calculations it is suggested that the observation of four equivalent hydrogen atoms in the ESR spectrum of CH+4 can be attributed to fast quantum tunneling, with an estimated rate of 4.3×106 s−1 for CH+4 and 1.6×103 s−1 for CD+4. © 1995 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.470180
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