LCGTO-LDF method

Table 2 clearly shows that the pronounced increase in intensity observed for bands C-E vs bands A-B is related to changes in photoionization cross-sections. Bands F-I were assigned to Ugand-based orbital ionizations on the basis of comparison with the UPS spectrum of PMes. Bancroft and coworkers have attributed bands A and B to ionization from orbitals with Au—C and Au—P characters, respectively, on the basis of Xa calculations and comparison with the spectrum of HgMe2. More recent calculations using the relativistic LCGTO-LDF method have provided more details about orbital compositions in AuMePMes (Table 3). They have also indicated that the role of Au6p orbitals in bonding is minimal.

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