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I-1 bohr = ( 4 . 54 Debye e s u . cm I 42 I. G . Csizrnadia Whenever a polyatomic molecule is considered, the dipole moment describes the separation between the positive and negative centroids of charge as illustrated in Figure 2%. Using ordinary plane trigonometry FIGURE 25. (a) Positive and negative centres of charge in H,S. esolution of thc overall dipole nionicnt into bond moments. one can resolve the overall dipole moment into bond moments as illustrated in Figure 25b. The computation of these bond moments from first principles will be discussed in section IV.
44 I. G . " 5, / \ At first sight, this appears to be a 'fundamental' diflerence. e. that the hypothetical moiety is relatively unstable with respect t o the 0, S' p / \ O\ 0'' O / \ group and therefore cannot be synthesized o r even detected as an intermediate species in some reactions. The notion of d orbital participation has frequently been involved in order t o explain observed differences between oxygen and sulphur compounds. F) that the mathematical importance of this, as well as that of higher polarization functions, in the computation of molecular energies cannot be identified with some 'chemical importance'.
V. domain and extends into the frequency range of X-radiation. This branch of spectroscopy (involving transitions to ionized states) is 1. General and theoretical aspects 27 ’ 2b2- H2S (Singlet State H2S0 (Doublet State 1 FIGURE 15. Molecular orbitals involved in electronic excitation and ionization processes in H,S. called photoelectron spectroscopy or ESCA (electron spectroscopy for chemical analysis). When X-rays are used, the innermost electrons (K or L shell) may be removed in the course of the ionization process.