Figure 2. Simulated rotational spectra of global conformer EQ0# of Leucine: Experimental spectrum (depicted in red) is simulated using the rotational parameters taken from Ref. [29], whereas the computed spectrum (depicted in black) is simulated using rotational parameters computed in the present work (see Table 2). The spectra are simulated in the frequency range of 4000MHz to 18000MHz at a temperature of 10 K. For simplicity, hyperfine splitting is not included in the simulated spectra.
Table 3. Scaled rotational constants (in MHz) for species depicted in Figure 1. The scaling factors employed are obtained with reference to the known experimental values of EQ0# (for details, see the text).