Spin-Orbit Constants for Isovalent Molecules cm

Another example is illustrated by the 3A states of the same type of molecule. The 3 A state has the 727t37t configuration, and the spin-orbit constant is given 

If the more electropositive atom has the smaller QA np) value, A (3A) will be negative, and vice versa. For homonuclear molecules, Eq. (5.3.5) predicts a very small value for A(3A) for example, A(W 3A, N3) = 5.82 cm-1 (Effantin, et ah, 1979). Note that, because 

CA — Cl is simply the difference between the Mulliken populations of the two atoms in either the tt or it orbital. Using Eq. (5.3.5) and the spin-orbit 

A similar semiempirical method can be used to estimate off-diagonal spin-orbit parameters. Consider the a+ parameter, which occurs for the example in Eq. (3.4.18)  

This result may be extended to the case of a molecular orbital expanded in terms of many atomic orbitals similarly to that for diagonal spin-orbit constants 

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Table 5.7 Spin-Orbit Constants for Isovalent Molecules (cm 1) ...

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