We report third-order symmetry-adapted perturbation theory (SAPT) calculations for several dimers whose intermolecular interactions are dominated by induction. We demonstrate that the single-exchange approximation (SEA) employed to derive the third-order exchange-induction correction (E(exch-ind)((30))) fails to quench the attractive nature of the third-order induction (E(ind)((30))), leading t...

The dynamics of fragmentation and vibration of molecular systems with a large number of coupled degrees of freedom are key aspects for understanding chemical reactivity and properties. Here we present a resonant inelastic X-ray scattering (RIXS) study to show how it is possible to break down such a complex multidimensional problem into elementary components. Local multimode nuclear wave packets...

Noise and coupling can optimize the response of arrays of nonlinear elements to periodic signals. We analyze such array-enhanced stochastic resonance (AESR) using finite-state transition rate models. We simply derive the transition rate matrices from the underlying potential energy function of the corresponding Langevin problem. Our implementation exploits Floquet theory and provides useful the...

Structures of the isomeric adamantanediyl dications C(10)H(14)(2+) and protio-1- and protio-2-adamantyl dications C(10)H(16)(2+) were investigated by using the density functional theory (DFT) method at the B3LYP/6-31G** level. Four structures, 1 b-e, were found to be minima on the potential energy surface of C(10)H(14)(2+). The 1,3-adamantanediyl dication 1b with two bridgehead tertiary carboca...

We calculate accurate potential energy curves for HeO(-), NeO(-), and ArO(-), including the full counterpoise correction and allowing for spin-orbit effects. Comparison with previous curves is presented, where these are available. The three curves, (2)Sigma(12) (+), (2)Pi(12), and (2)Pi(32), are used to derive spectroscopic constants and to calculate the transport coefficients for O(-) moving i...

in the present work, the electronic properties of titanium were studied in three phases of α, β and ω using the density function theory (dft). the full potential augmented plane wave plus local orbital (flapw+lo) method was applied using the generalized gradient approximation. the calculated total energies showed that omega phase was more stable than the two other phases. the largest electrical...

liberalization of energy price increases costs of agricultural inputs and costs of agricultural production. all these changes may affect the overall competitiveness of domestic products with similar foreign products. as a result of that, total cost of agricultural products are increased and profitability are decreased. in this paper, energy consumption for producing corn were calculated using c...