The bonding in molecules is most often described using the classical chemical ideas of covalency (bond multiplicity) and ionicity (atomic charges). The Mayer bond order is a natural extension of the Wiberg bond order, which has proved extremely useful in bonding analysis using semi-empirical computational methods, and the Mulliken population analysis to ab initio theories. The usefulness of the Mayer bond order has been tested in a number of inorganic molecules including sulfur–nitrogen rings, halogen–oxide molecules and transition metal dichloride molecules. The basis set dependence of the Mayer bond order is tested through the case studies presented. It is shown that the bond order can be fully or partially decomposed into the contributions from symmetry types for many interactions of interest to the inorganic chemist. The power of this approach is shown by examining the bonding in a variety of systems and is illustrated by detailed studies of the role of the ring size and electron count on the bonding in S–N rings, the role of hypervalency in the relative stabilities of mixed hydrogen and halogen peroxide isomers and the importance of s–d hybridization in the 3d transition metal dichloride molecules.

The Mayer bond order as a tool in inorganic chemistry

Rydberg excited states of the CS2 molecule in the energy range 56 000–81 000 cm−1 have been further investigated via the two and three photon resonance enhancements they provide in the mass resolved multiphoton ionization (MPI) spectrum of a jet‐cooled sample of the parent molecule. Spectral interpretation has been aided by parallel measurements of the kinetic energies of the photoelectrons that accompany the various MPI resonances. Thus we have been able to extend, and clarify, previous analyses of the tangled spin–orbit split vibronic structure associated with the 3Πu and 1Πu states derived from the configuration [2Πg]4pσu and the 3Δu, 1Δu, and 1Σ+u states resulting from the configuration [2Πg]4pπu, and to deduce an approximate wave number for the origin of the hitherto unidentified 3Σ+u state derived from this same configuration. Moving to higher energies we are able to locate, unambiguously, the origins of the next (n=5) members of four of these [2Πg]np Rydberg series, and to identify extensive series...

/pdf/resonance-enhanced-multiphoton-ionization-spectroscopy-of-4aaakqjyef.pdf

Resonance enhanced multiphoton ionization spectroscopy of carbon disulphide

Analysis and assignment of the optical absorption transitions in CuCl2 with Gaussian density functional calculations

The geometry and ground state of NiCl2 have been studied using local density-functional (LDF) calculations within the linear combination of Gaussian-type orbitals (LCGTO) framework. The molecule is found to be linear with a 3Σg– ground state in agreement with recent experimental results but contrary to previous theoretical studies. The calculated bond length and vibrational frequencies are in excellent agreement with experiment. A cellular ligand-field (CLF) analysis of the spectrum has been performed. The LDF and CLF calculations provide a consistent description of the bonding and suggest that the chloride ions are acting as good σ and π donors in this molecule with both roles enhanced compared to systems with higher co-ordination numbers. A proper account of the important interaction of the dσ orbital with the antibonding σg+ orbital is given using a cylindrically symmetric ‘void’ cell. A recent CLF analysis of CuCl2 is shown to be incorrect because of the treatment of the void interaction. A new study of the ligand-field spectrum of CuCl2 is presented, the results of which are consistent with the LDF and CLF studies on NiCl2 and with recent molecular orbital and LDF calculations on CuCl2.

On the electronic structures and spectra of NiCl2 and CuCl2

The (1+1′)+1 resonance enhanced multiphoton ionization (REMPI) spectrum of jet‐cooled CS2 has been recorded in the 61 000–65 600 cm−1 excitation energy range. Four prominent band groups are observed that can be assigned to Δν2=−1 and Δν2=1 sequences of the two‐photon electronically forbidden 4p 1,3Δu←X 1Σ+g transitions. Weak bands to higher energy appear to be associated with the 310, 230 and 110210 bands and corresponding sequence bands. The results show that the upper states are not 3d Rydberg states as has been previously supposed, and are consistent with a recent reinvestigation of the corresponding (3+1) REMPI spectrum. Further experimental information is obtained on the anomalous vibrational band structure of transitions to the 3Δu state. The 201 and 212 bands of the 4p 1Πu←X 1Σ+g transition are also observed, but are much weaker, suggesting that vibronic interactions are less important in this state compared to the 4p 1,3Δu states.

A two‐color (1+1′)+1 multiphoton ionization study of CS2 in the 61 000–65 600 cm−1 energy region

InAs/GaAs quantum dot (QD) laser monolithically grown on silicon is one of the potential approaches to realizing silicon-based light sources. However, the mismatch between GaAs and Si generates a high density of threading dislocations (TDs) and antiphase boundaries (APBs), which trap carriers and adversely affect device performance. In this paper, we present a simple method to reduce the threading dislocation density (TDD) merely through GaAs buffer, eliminating the intricate dislocation filter layers (DFLs) as well as any intermediate buffer layers whose compositions are different from the target GaAs. An APB-free epitaxial 2.5 µm GaAs film was grown on exact Si (001) by metalorganic chemical vapor deposition (MOCVD) with a TDD of 9.4 × 106 cm-2. InAs/GaAs QDs with a density of 5.2 × 1010 cm-2 were grown on this GaAs/Si (001) virtual substrate by molecular beam epitaxy (MBE) system. The fabricated QD laser has achieved a single facet room temperature continuous-wave output power of 138 mW with a threshold current density of 397 A/cm2 and a lasing wavelength of 1306 nm. In this work, we propose a simplified method to fabricate high-power QD lasers, which is expected to promote the application of photonic integrated circuits.

InAs/GaAs quantum-dot lasers grown on on-axis Si (001) without dislocation filter layers.

Investigation of the 3d Rydberg state of CS2 by multiphoton ionization

Nature of the new emission resulting from O2 (a 1δg), Cl2 and heated copper

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InAs/GaAs quantum-dot lasers grown on on-axis Si (001) without dislocation filter layers.

Investigation of the 3d Rydberg state of CS2 by multiphoton ionization

Nature of the new emission resulting from O2 (a 1δg), Cl2 and heated copper