Torsional energy levels

Figure 4. Schematic of torsional energy levels in Si electronic state of phenylsilane and Do electronic state of phenylsilane+. The torsional state symmetry labels arise under the molecular symmetry group G12.

The Effect of Pseudopotential on the Torsional Energy Levels of Hydrogen Peroxide and Deuterium Peroxide... 

Tables 1 and 2 show the lowest torsional energy levels of hydrogen peroxide and deuterium peroxide which have been determined variationally using as basis functions the rigid rotor solutions. Experimental data are from Camy-Peiret et al [15]. The first set of leval data are from Camy-Peiret et al [15]. The first set of levels (SET I) has been calculated without including the pseudopotential V = 0). The levels corresponding to the other sets (SET II, SET III and SET IV) were obtained including pseudopotentials calculated with different numerical and analytical algorithms. Finally, the zero point vibration energy correction was introduced in the SET V [14],...

The effect of pseudopotential on the torsional energy levels of hydrogen 401... 

For light rotors it may be possible to observe sufficient torsional transitions for the internal rotation partition function to be determined by direction summation (p. 271). If only a few low-lying torsional levels are observed, they may be fitted to a suitable potential from which higher torsional energy levels can be computed. Thermodynamic functions of hydrogen peroxide calculated by use of this procedure give a value of 5 (298.15 K) in excellent agreement with the calorimetric value. ... 

FIGURE 19 Schematic representation of the potential function and torsional energy levels for a threefold barrier. A simple cosine potential is depicted with three identical minima and maxima. The corresponding eclipsed and staggered configurations for ethane are also indicated. Each torsional energy level is labeled by the torsional quantum number v. The torsional sublevels are denoted by A or E. 

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