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Singlet carbenes exhibit a divalent carbon atom whose valence shell contains only six electrons, four involved in bonding to two other atoms and the remaining two forming a non-bonding electron pair. These features render singlet carbenes so reactive that they were long considered too short-lived for isolation and direct characterization. This view changed(More)
Developments during the last two decades in nuclear motion theory made it possible to obtain variational solutions to the time-independent, nuclear-motion Schrödinger equation of polyatomic systems as "exact" as the potential energy surface (PES) is. Nuclear motion theory thus reached a level whereby this branch of quantum chemistry started to catch up with(More)
Extending our previous study on the equilibrium structures of the major isotopologues of the water molecule (Csaszar et al. J. Chem. Phys. 2005, 122, 214305), temperature-dependent averaged structural parameters (for example, r(g)- and r(a)-type distances, their related root-mean-square amplitudes, and moments corresponding to the probability distribution(More)
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