Spin-orbit free CASPT2 wave functions and energies are presented for the ground and 31 excited states of three f element sandwich molecules; thorocene (ThCOT(2)), protactinocene (PaCOT(2)), and cerocene (CeCOT(2)). Ground-state metal-ring centroid distances are optimized at this level and show excellent agreement with experiment. The effects of spin-orbit coupling are included and are found to be negligible for the ground states of ThCOT(2) and CeCOT(2), for which comparison of the electronic excitation energies is made with experimental data. For PaCOT(2), spin-orbit coupling is found to alter significantly the energies and nature of the ground and low-lying excited states, and good agreement is obtained with previous computational data. The ground state of CeCOT(2) is found to be strongly multiconfigurational, though not in the same way as previously reported. The relationship of this result to previous computational and experimental data is discussed, as is the most appropriate way to view the electronic structure of CeCOT(2). It is concluded that the occupations of the natural orbitals produce a more reliable description of the CeCOT(2) ground state than does the configurational admixture.

The electronic states of CeCp(3)(+) have been studied experimentally by variable photon energy photoelectron spectroscopy, and computationally using multi-configurational ab initio methods. Relative partial photoionisation cross section and branching ratio data are presented to confirm our previous conclusion that bands A and D in the valence photoelectron spectrum, despite their 3.2 eV separation, are produced by ionization of the single 4f electron of CeCp(3) [M. Coreno, M. de Simone, J. C. Green, N. Kaltsoyannis, N. Narband and A. Sella, Chem. Phys. Lett., 432, 2006, 17]. The origin of this effect is probed using the CASSCF/CASPT2 approach. While configurations based on the canonical CASSCF orbitals are found to be an unreliable description of the ground and excited states of CeCp(3)(+), the state-specific natural orbitals and their occupations yield greater insight, allowing us to characterize ion states in terms of the presence or otherwise of a Ce 4f-localised electron. Neither the CeCp(3)(+) ground state (assigned to band A), and two excited states ((1)A' and (1)A'', associated with band D), possess such a metal-based electron, as expected of f ionization. The (1)A' and (1)A'' states differ from the ground state in having a significant Ce 5d population, arising from Cp --> Ce charge transfer, which accompanies f ionization, and which is responsible for the energetic separation of bands A and D in the valence photoelectron spectrum.

The first examples of gas-phase photoelectron spectra of ytterbium and lutetium complexes are reported. Variable photon energy photoelectron spectroscopy of YbCp3 (Cp = η-C5H5) shows that f electron ionization gives ion states corresponding to both 4f12 and 4f13 configurations, whereas that of LuCp3 reveals only 4f13 ion states. Magnetic data on crystalline YbCp3 display Curie behavior between 20 and 305 K with a magnetic moment of 3.53 μB. Both the photoelectron spectra and the magnetic moment are consistent with the proposal that YbCp3 has a mixed configuration ground state with the unpaired spin residing both in an f orbital and on the cyclopentadienyl ligands.

The Fertility Problem Inventory (FPI) is an instrument to measure infertility-related stress, and has been widely used in a range of clinical settings. It has been translated into several languages, however there is no validated Mandarin version. The present study tests the psychometric properties of the Mandarin version of FPI (M-FPI). A hospital sample of 223 infertile Chinese couples (223 men and 223 women) completed the M-FPI along with other measures including demographics, Hospital Anxiety and Depression Scale, and Marlowe-Crowne Social Desirability Scale, which were used to assess the reliability and validity of the Mandarin version of FPI. Results showed that the M-FPI was best reduced to a five? factor solution, and all 46 items of the M-FPI showed moderate to high internal consistency. In addition, the test of convergent and discriminant validity from this study indicated satisfactory results. These results indicate that the M-FPI as an instrument is reliable and valid for use with infertile Chinese couples in clinical assessment.

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The purpose of this investigation was to modify an existing aging anxiety scale to produce an instrument specifically designed to assess aging anxiety in an elderly population. Existing instruments fail to consistently orientate aging associated threats into the future, and this poses a significant problem for the measurement of aging anxiety in the elderly population. It is proposed that this factor has confounded reports of the relationship between aging anxiety and advancing age. An existing valid and reliable instrument, the Anxiety about Aging Scale was modified for use with elderly respondents and tested on 123 independent community dwelling elderly individuals. The results indicated the modified scale provides a valid assessment of aging anxiety in the elderly.

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