Effective single mode potentials

Thus, the SC-SCF does not involve any calculation of single-mode wave-functions. The single-mode energies are obtained by solution of the quantization condition (8), carried out simultaneously and self-consistently with the evaluation of the effective single-mode potentials of Eq. (12). The total energy in the SC-SCF approximation is... 

In this paper a new DFT based method for the qualitative and quantitative analysis of the adiabatic potential energy surfaces of JT active molecules is presented. It is shown how DFT can be successfully applied for the calculation of the JT parameters, and thus be a useful tool in understanding the JT effect and related phenomena. The performance of the model has been evaluated for tetrachlorovanadium(IV) (VCI4), an example of ideal, single mode problem cyclopentadienyl radical (C5H5) and bis(cyclopentadienyl)cobalt(II) (cobaltocene, CoCpi) as examples of the multimode problems. The JT parameters obtained using DFT are in excellent agreement with... 

Another nonlinear technique that is potentially applicable to thermometric measurements is DPWM [7,9]. Por instance, a Boltzmann plot constructed out of the relative line intensities of a DPWM spectrum can lead to temperature predictions that can be as accurate as CARS in some cases. An alternative method is to fit theoretical simulations to the experimental spectrum. Nonetheless, the versatility of CARS is not equaled by DPWM. In effect, single pulse measurements seems to be limited to some radical species and mode fluctuations of conventional lasers perturb the data severely. To avoid troubles with such laser intensity fluctuations, saturated DPWM is often employed, but the difficulties of spectral S5mthe-sis remain a serious hindrance to a major role of DPWM thermometry. 

This simplified picture neglects, of course, detailed molecular properties, yet it contains two important elements that are crucial for resolving heat flow at the nanoscale (1) Nonlinear effects may be easily included by considering an anharmonic-truncated molecular mode. In standard descriptions, anharmonic interactions are cumbersome to treat [17]. (2) Molecule-solid interactions and bath memory effects can be analyzed without being masked by the complicated molecular spectrum [22]. This treatment thus allows us to gain a qualitative understanding of heat conductance in single-mode junctions its dependence on the internal interparticle potential, molecule-reservoirs contact interactions, and junctions spatial asymmetry. 

The grounding electrode, as in the preceding single-ended case, also reduces the common-mode potential on the body surface. Even if the ground were not effective due to a large electrode resis-... 

Works dealing with the static Jahn-Teller effect usually are based on the adiabatic potential in which only the single mode E-e coupling is considered. Within this more approximate approach, the coupling constant is omitted and the [2/2] potential is simplified to... 

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