Brief Overview of Results

In this section we present a brief overview of some of the results related to atmospheric processes obtained using the two methods. 

We have studied how interactions between molecular dipoles and molecular charges affect the uptake of sulfuric acid molecules [84]. We have illustrated the effect of the structure and dipole moments of the gas-phase sulfuric acid and its hydrates on the uptake of the sulfuric acid molecules by the charged clus-ters/ultrafine particles. From different structures of the complexes having large variations in the total dipole moment of hydrated complex we have obtained large enhancements of the uptake coefficients. 

The quantum mechanical/molecular mechanical aerosol model was developed to describe the interaction between gas phase molecules and atmospheric particles. This method has been utilized for the calculation of interaction energies and 

We have presented response methods that provide procedures for calculating frequency-dependent molecular properties for a molecular subsystem coupled to a stmctured environment. We have shown that the molecular subsystem is treated on a quantum mechanical level and the stmctured environment as a classical subsystem. We have presented the stmctured environment, classical subsystem, as a heterogeneous dielectric media or a molecular mechanics force field. We have demonstrated that the interactions between the quantum mechanical and classical subsystems are part of the energy functional used for optimizing the MCSCF electronic wave function. 

Sylvester-Hvid, K.V. Mikkelsen, D. Jonsson, P. Norman, H. Agren, /, Chem. Phys. 109 (1998) 5576-5584. 

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In this chapter, we focus on the use of lanthanides as spin-based hardware for QC. The remainder of this introductory section provides some essential concepts and definitions and then it succinctly describes some of the existing proposals for QC. The second section provides a brief overview of results obtained with spin-based systems other than lanthanides. The following two sections review experiments made on qubits and quantum gates, respectively, based on lanthanides, highlighting their specific properties and advantages for QC applications. 

A brief overview of results obtained with the INDO-IPPP-CLOPPA approach was published,in which special attention was paid to the study of couplings. INDO wavefunctions are known to fail in describing several experimental trends of coupling constants. However, they can describe and predict many experimental trends, at least on a qualitative base. Perhaps the most conspicuously successful cases for components are those of y(H,H), 7(F,F), y(P,P), /(Se,Se), and those of the indirect through-space transmission of /(C,X) couplings via an intermediate bond, either C—H or C—F (X = H, F, P, Se). But the dependence on 6 (see (11)) of y (F,H) couplings cannot be... 

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