A Quantum Chemical Approach for the Characterization of …
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Fig. 5 Potential energy curves of propylene oxide–Ar of the fourteen leading configurations. The
ab initio points are indicated by symbols and the Rydberg fitting by lines
to point out that the potential energy profiles of the leading configurations have a
similar trend for the three systems. As mentioned above, F1 is the configuration
of minimum energy for the three systems. For propylene oxide–He, F1 presents a
minimum energy of 36.9 cm
−1 at 3.6 Å; for propylene oxide–Ne, the depth of the
potential well is ca. 60.7 cm
−1 at 3.7 Å; finally, for propylene oxide–Ar, we have a
minimum of 169.3 cm
−1 at 3.9 Å.
In Table 2, we show the minimum energy and equilibrium distances for the three
molecule–rare-gas-atom systems calculated at the CCSD(T)/aug-cc-pVDZ level of
theory in the F1 configuration, comparing the results with and without counterpoise
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Fig. 5 Potential energy curves of propylene oxide–Ar of the fourteen leading configurations. The
ab initio points are indicated by symbols and the Rydberg fitting by lines
to point out that the potential energy profiles of the leading configurations have a
similar trend for the three systems. As mentioned above, F1 is the configuration
of minimum energy for the three systems. For propylene oxide–He, F1 presents a
minimum energy of 36.9 cm
−1 at 3.6 Å; for propylene oxide–Ne, the depth of the
potential well is ca. 60.7 cm
−1 at 3.7 Å; finally, for propylene oxide–Ar, we have a
minimum of 169.3 cm
−1 at 3.9 Å.
In Table 2, we show the minimum energy and equilibrium distances for the three
molecule–rare-gas-atom systems calculated at the CCSD(T)/aug-cc-pVDZ level of
theory in the F1 configuration, comparing the results with and without counterpoise