To calculate the efficiency of the cycle, we must divide the work done Q -Qz by the total heat absorbed by] the gas and obtain [Pg.138]

Expansion of Hso in powers of Qx, Qy, Qz up to first order, analogous to (24-27) and calculation of the matrix elements with the basis of spin orbitals [Pg.88]

The 5 (r)-function was originally introduced as a mathematical intermediate in order to attain high accuracy in calculating EMD or Compton profile J qz), which is represented under the impulse approximation as [7, 9] [Pg.169]

Table 4-8 Calculated reaction energies (kcal/mol) obtained from the proposed CBS/cc-pVTZ method compared to (Zmax + I)-3 extrapolation of the CCSD(T)/cc-pVDZ, TZ, QZ, 5Z, and 6Z energies. |

Fig. 15.23. Plot of p/l q) (in arbitrary units) against q2(in nm 2). Result obtained by neutron scattering. Semi-dilute solution of deuterated polystyrene (Mw = 1.1 x 10s) in CS2 (from Farnoux16), Mass-concentration of the solute p = 25 g/l. The quantity f 2 is determined by linear extrapolation of the points which are near to qz = 0. We also marked "2 calculated from eqn (13.2.122). |

The previous section outlined the development of correlation consistent basis sets involving mostly light, p-block elements. In the extension of these ideas to heavier elements, the effects of relafivify on fhe basis set should be introduced. In addition to relativistic effects, the influence of low-lying electronic states must also be considered in the cases of fhe fransifion metals. For most cases only scalar relativistic effects will be considered, i.e., even if spin-orbit coupling is included in the calculations, each i component will be described by the same contracted basis set. The exceptions are the correlation consistent basis sets of Dyall [29-33], which were developed in fully-relafivisfic, 4-component Dirac-Hartree-Fock calculations. These basis sets, which are of DZ-QZ quality, are currently available for the heavier p-block elements, as well as the 4d and 5d transition metals. [Pg.200]

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