Potential energy scan

In another interesting study, Glukhov et al. [61] performed a potential energy scan around the dihedral angle defining the orientation of the plane of a phenyl ring attached to ort/jo-carborane. The scan covered the range from 0° to 90° and was done at 10° steps. They find very small barriers to this rotation (ca. 

All calculations in Ref. [22] were performed utilizing the Gaussian-98 code [30]. The potential energy scan was performed by means of the Mqller-Plesset perturbation theory up to the fourth order (MP4) in the frozen core approximation. The electronic density distribution was studied within the population analysis scheme based on the natural bond orbitals [31,32], A population analysis was performed for the SCF density and MP4(SDQ) generalized density determined applying the Z-vector concept [33]. 

Figure 11.4 Potential energy scans for the NH3 as the monodentate coligand. The filled...

Linearly interpolated potential energy scans between the I-kti equilibrium geometry and the calculated at the SA2-CASSCF and XMCQDPT2 levels of... 

Figure 5 Solid curves potential energy scans for (H20)J and (H20>2 along the flap angle coordinate, with the other coordinates relaxed. (The cis and trans structures of the anion, shown at right, snggest the nature of the flap angle.) Calculations were performed at the CCSD(T) level with a large, diffuse basis set," and harmonic zero-point corrections for all coordinates except the flap angle are included in these potentials. In the absence of zero-point corrections, both the cis and trans isomers of (H20)J are local minima, but the latter minimum (at 38°) disappears on zero-point correction. Broken curves lowest two vibrational wave functions = 0 and 1) for these one-dimensional potentials. Adapted with permission from Ref. 119 copyright 1999 American Institute of Physics.

While a systematic potential energy scan can be beneficial in cases where little is known about the system in advance and as a way to reduce user bias in exploring possible binding sites, it is not always necessary. High-symmetry,... 

---