Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Aspects of implementation

The next step in the evaluation of the DK Hamiltonian is to insert the resolution of the identity [Pg.651]

The restriction to scalar terms and hence to a one-component Hamiltonian is sometimes referred to as a spin averaged formulation. However, the names spin-free or scalar relativistic formulation seem to be more appropriate. The matrix representations of all terms occurring after these manipulations are already available within every quantum chemical program package except for the PVP expressions. Their evaluation can, however, be reduced to the representation of the external potential via the relation [Pg.651]

Now the DK Hamiltonian may be calculated to the desired level of accuracy. Within our finite basis set approximation the multiple integral expressions occurring at the evaluation of the momentum space operators are reduced to simple matrix multiplications, which are computationally not very demanding. As soon as /foKHn has been evaluated within the chosen p -representation, it can be transformed back to the usual configuration space representation by applying the inverse transformation This Hamiltonian is then available for every variational procedure without any further modifications. [Pg.652]

The non-relativistic result was recovered for all calculations to very high accuracy. The very small deviation of at most 10 % has proven that the chosen basis set is able to describe the wave function close to the nucleus very well. For all values of the nuclear charge Z DKH2 represents a significant improvement over the non-relativistic value. However, for increasing values of Z DKH2 is [Pg.652]

In order to investigate the performance of the various orders of the DK method in greater detail, it is convenient to examine the dependence of the results on the nuclear charge Zina systematic manner and compare it to the well-known dependence of the exact Dirac eigenvalues on Z. The exact Dirac energy for lsi/2 levels is given by [Pg.653]


Other aspects of implementing indirect volatile defenses, as recently discussed in several excellent reviews [17, 94, 95], will include the assessment of timing and synergy of volatile emissions with direct defense responses of the herbivore-damaged plant, especially if indirect defense strategies will be integrated with toxin-based pest control strategies. [Pg.173]

Seger C, Griesmacher A (2007) Some important aspects of implementing tandem mass spectrometry in a routine clinical laboratory environment. Biochem Med 17 29-51... [Pg.122]

Understand the administrative aspects of implementing mass immunization and prophylactic treatment clinics. [Pg.458]

BIRD-HMQC. The most difficult aspect of implementing the HMQC experiment is the suppression of signals from protons attached to C (the center-band or single quantum coherences) in favor of the protons attached to C (the satellites or double quantum coherences). The use of pulse field gradients (PFG, Section 6-6) is the most effective technique, but relatively few spectrometers are equipped with the hardware required for their generation. Fortunately, there is an effective alternative for the suppression of center bands by means of the BIRD Bilinear Rotation Decoupling) sequence, which is outlined by the vector... [Pg.189]

The monitoring of policies will thus need to be based not only on internal feedback from within the administrative structure (to check on measures taken and other aspects of implementation), but also on external feedback from the field (to determine the attainment of objectives and the effects as the population experiences them). Monitoring will have to reflect all aspects of the execution of the policy, but in particular the goals, objectives and outcomes which have been defined in advance, should wherever possible, be concrete enough to render possible the measurement of progress. The methods of measurement are considered under Sections 3 and 4, below. [Pg.56]

With this implementation (actual application of Phases 3—7), the active part of the safety life cycle is concluded. Now, the focus will be on the other aspect of implementation of various requirements pertinent to the safety life cycle. In the following clause, concentration will be given to issues related to certification and proof testing. [Pg.726]

The first aspect of implementing an effective program is to identify the key advocates of the program and match their roles to their capabilities. Every program has administrators, qualified persons, competent persons, authorized users, and rescuers. It is acceptable to have one person fill various roles. [Pg.171]

The following chapters (30 through 33) are directed at the "how to" aspects of implementing supply chain improvements. In any supply chain improvement effort, one can use a guide with instructions for proceeding. The methodologies provide such direction. They contain advice of two types ... [Pg.279]


See other pages where Aspects of implementation is mentioned: [Pg.266]    [Pg.9]    [Pg.171]    [Pg.18]    [Pg.4]    [Pg.101]    [Pg.61]    [Pg.115]    [Pg.40]    [Pg.6]    [Pg.465]    [Pg.315]    [Pg.315]    [Pg.589]    [Pg.492]    [Pg.409]    [Pg.381]    [Pg.103]    [Pg.197]    [Pg.518]    [Pg.59]    [Pg.166]    [Pg.166]   


SEARCH



Practical Aspects of HOD IMS Implementation, Limitations on the Separation Order

© 2024 chempedia.info