The harmonic force field and rz structure of HNCO

The presently available microwave, millimeter wave, and far-infrared data of five isotopic species of isocyanic acid, namely, HNCO, H15NCO, HN13CO, HNC18O, and DNCO, have been used to obtain improved values of the ground-state rotational constants, the five quartic distortion constants, and some higher-order distortion constants in the Ir S reduced Hamiltonian of Watson. The appropriate planarity relation among the quartic centrifugal distortion constants has been imposed in the fitting procedure. The general harmonic force field of isocyanic acid has been determined using all existing data, and assuming a trans bent equilibrium geometry of the molecule with an NCO angle of 170°. Finally an rz structure has been obtained using the Az, Bz, and Cz rotational constants of five isotopic species. The bending of the NCO chain is found to be 8° in the trans configuration.

The infrared spectrum, equilibrium structure and harmonic and anharmonic force field of thioborine, HBS

Infrared spectra of the two stretching fundamentals of both HBS and DBS have been observed, using a continuous flow system through a multiple reflection long path cell at a pressure around 1 Torr and a Nicolet Fourier Transform spectrometer with a resolution of about 0•1 cm-1. The v3 BS stretching fundamental of DBS, near 1140 cm-1, is observed in strong Fermi resonance with the overtone of the bend 2v2. The bending fundamental v2 has not been observed and must be a very weak band. The analysis of the results in conjunction with earlier work gives the equilibrium structure (re(BH) = 1•1698(12) , re(BS) = 1•5978(3) ) and the harmonic and anharmonic force field.

Intensities in the v7, v8 and v9 bands of CH2NH, and the harmonic force field of methyleneimine

A high resolution Fourier transform infrared spectrum of methyleneimine, HN=CH2, has been obtained in the gas phase in the region 700 to 1300 cm−1. The rovibrational line intensities of the three lowest fundamentals ν7 (A′), ν8 (A″), and ν9 (A″) have been simulated including all Coriolis interactions between the three bands, and by fitting the observed spectrum the relative signs and magnitudes of the vibrational transition moments have been determined. All of the available spectroscopic data have been used to determine the harmonic force field of methyleneimine.

The vibrational spectra of natural and perdeuterated monochlorogallane, H2Ga([mu]-Cl)2GaH2, and an empirical harmonic potential function

The infrared and Raman spectra of monochlorogallane and its fully deuterated isotopomer are recorded and assigned on the basis of the dimeric structures. H2Ga(μ-Cl)2GaH2 and D2Ga(μ-Cl)2GaD2, conforming to D2 symmetry. The observed frequencies are corrected for anharmonicity and fitted to a potential function in which 19 of the 33 independent force constants are refined.

The general harmonic force field of methyl fluoride

The complete general harmonic force field of methyl flouride was recalculated using the most recent literature frequency, Coriolis ζ, and centrifugal distortion data for 12CH3F, 13CH3F, 12CD3F, 12CHD2F and 12CH2DF. The anharmonic corrections applied to the observed frequency data and the adopted molecular geometry are considered to be more realistic than those used hitherto. There is excellent overall agreement between the fitted force constants and the highest quality ab initio force field currently available.

Infrared intensities of furan, pyrrole and thiophene: beyond the double harmonic approximation

Infrared intensities of the fundamental, overtone and combination transitions in furan, pyrrole and thiophene have been calculated using the variational normal coordinate code MULTIMODE. We use pure vibrational wavefunctions, and quartic force fields and cubic dipole moment vector surfaces, generated by density functional theory. The results are compared graphically with second-order perturbation calculations and with relative intensities from experiment for furan and pyrrole.

Performance evaluation of wall mounted convector for pre-heating naturally ventilated spaces

This paper presents the results of performance monitoring under real winter weather conditions, controlled laboratory testing and computational fluid dynamics (CFD) analysis of a wall mounted ventilation air inlet heat convector. For real winter weather monitoring, the wall-mounted convector was installed in a laboratory room of the Engineering Building of the School of Construction Management and Engineering. Air and hot water temperatures and air speeds were measured at the entrance to the convector and in the room. The hot water temperature was controlled at 40, 60 and 80 °C. The monitoring results were later used as boundary conditions for a CFD simulation to investigate the air movement in the room. Controlled laboratory testing was conducted in laboratories at the University of Reading, UK and at Wetterstad Consultancy, Sweden. The results of the performance investigation showed that the system contributed greatly to the room heating, particularly at a water temperature of 80 °C. Also adequate fresh air was supplied to the room. Such a system is able to provide an energy efficient method of eliminating problems associated with cold winter draughts.

Coordinated management of intelligent pervasive spaces

The content of this paper is a snapshot of a current project looking at producing a real-time sensor-based building assessment tool, and a system that personalises workspaces using multi-agent technology. Both systems derive physical environment information from a wireless sensor network that allows clients to subscribe to real-time sensed data. The principal ideologies behind this project are energy efficiency and well-being of occupants; in the context of leveraging the current state-of-the-art in agent technology, wireless sensor networks and building assessment systems to enable the optimisation and assessment of buildings. Participants of this project are from both industry (construction and research) and academia.

Co-ordinated management of intelligent pervasive spaces

The content of this paper is a snapshot of a current project looking at producing a real-time sensor-based building assessment tool, and a system that personalises work-spaces using multi-agent technology. Both systems derive physical environment information from a wireless sensor network that allows clients to subscribe to real-time sensed data. The principal ideologies behind this project are energy efficiency and well-being of occupants; in the context of leveraging the current state-of-the-art in agent technology, wireless sensor networks and building assessment systems to enable the optimisation and assessment of buildings. Participants of this project are from both industry (construction and research) and academia.