The use of dummy spheres in SCF Xα calculation

A representative SCF Xα calculation is presented for ClO₄^? using dummy spheres in an attempt to improve the formal interspherc region where the potential is taken to be a constant. Such spheres appear to have minimal effect on all derived quantities, however.     

Vibronic effects in elastic scattering of electrons

A method for obtaining general equations for the scattered intensities from vibronic systems is given. The approximate formulas obtained are used to calculate the effects on the electron diffraction pattern for molecules with doubly degenerate electronic E terms interacting with e-type vibrations (Ee-type of problem). The results of the approximate calculations are compared to more precise results, based on numerical solution of the vibronic problem.     

Rate coefficient for the reaction OH + HO2 = H2O + O2 at 1 atmosphere pressure and 308 K

The rate coefficient for the reaction OH + HO₂ =H₂O + O₂ has been determined from measurements of the steady-state absorption of HO₂ at 210 nm, in low-frequency square-wave modulated photolysis of O₃ + H₂O mixtures. The value obtained was (9.9 ± 2.5) × 10^?11 cm³ molecule^?1 s^?1 at 308 K and 1 atm pressure.     

Effect of quadratic interactions on the resonance raman scattering of T × t2 jahn-teller systems

Raman excitation profiles and depolarization dispersion curves are calculated for T × t₂ Jahn-Teller systems that are subject to quadratic vibronic (Renner-Teller) coupling as well as frequency changes of the active vibrational mode.     

The crystal structure of bicyclo [3.3.3]undecane-1,5-diol and the conformation of bicyclo[3.3.3]undecane (manxane)

The crystal structure of bicyclo [3.3.3]undecane-1,5-diol has been determined. It is monoclinic, P2₁/c, a = 12.99(2), b = 14.16(2), c = 12.50(1)A,β = 112.42(2)°, with two independent molecules in the asymmetric unit. One of these is disordered, but the other has almost exact C_3h symmetry and its conformation and precise molecular geometry agree well with previous calculations by molecular mechanics. The molecule shows considerable angle strain, having bridge angles in the range 118–121°     

Electrolyte—formamide interactions studied by raman spectroscopy

The effects of dissolved electrolytes on the structure of liquid formamide have been investigated by Raman spectroscopy. The spectral features are dependent on the concentration and nature of the dissolved electrolyte and are discussed in terms of direct electrolyte formamide interactions. Two vN—H bands, arising from ion—formamide species, have been observed superimposed on the spectrum of residual liquid formamide. The results lend further support to the interaction model for electrolytes in liquid formamide previously proposed by us on the basis of nuclear magnetic resonance and infrared spectral data.     

Enhanced raman scattering from carbon layers on silver

The broad bands at 1350 and 1550 cm^?1 observed in Raman scattering from Ag in electrochemical cells have been observed on Ag surfaces in tunneling structures and in ultrahigh vacuum. Both the shape and intensity of this scattering is explained by the presence of amorphous carbon on the Ag surfaces.     

Resonance Raman scattering near a threshold for dissociation

The threshold behavior of Raman amplitudes for photon energies near dissociation of the intermediate potential surface of a diatomic molecule is determined. Structure in the Raman amplitudes is calculated and found to be due to resonance of the intermediate potential surface.     

A crossed molecular beam study of the chemiluminescent reaction Xe(3P2,0) + BrCN → Xe(1S0) + Br + CN(B2Σ+)

The chemiluminescent interaction of Xe(³P_2,0) and BrCN has been studied under crosscd-beam conditions at collision energies ranging up to 70 kj mol^?1. The CN(B → X) fluorescence spectrum, the excitation function for its production and the fluorescence polarisation - or rather its absence - have been determined. The results can be explained by a two-stage harpooning mechanism involving an inert-gas cyanide (Xe⁺CN^?)¹ intermediate but not by a “sensitisation” mechanism proceeding through electronic energy transfer.     

Vibrational coupling in collision-induced raman scattering

The observed splitting of the collision-induced Raman band v₃ in liquid SF₆ is interpreted as vibrational exciton line splitting The bandwidth of the collision-induced Raman bands v₃ and v₆, in liquid SF₆ and v₂ and v₃ in liquid CO₂ and CS₂ can be explained by contributions from reonentational motion and from transition dipole-transition dipole vibrational coupling.     

Resonance energy transfer between lasing dyes in micellar media

The photophysical behaviour of rhodamine 6G and coumarin 1 has been studied in a range of aqueous micellar media. Resonance energy transfer is demonstrated in dilute (10^?5 M) solutions and the location of the dye molecules in the micelle deduced from fluorescence lifetimes. A highly efficient, energy transfer dye laser is reported for dyes in micellar matrices.     

Laser excited fluorescence of I2

The fluorescence spectrum of iodine was investigated from 200 to 520 nm in the presence and absence of buffer gases following excitation of I₂ with 193 nm photons. The pressure dependence of the fluorescence and tentative transition assignments for one new and several less well-known I₂ emission bands are discussed.     

Modular solid-state unit for electrochemical studies

A relatively inexpensive unit based upon solid-state operational amplifiers is described; its modular design makes it an extremely versatile instrument for many electrochemical techniques, e.g., normal direct current polarography and linear sweep voltammetry, cyclic voltammetry, alternating current polarography, and coulometry and electrolysis at controlled electrode potential. It can be readily adapted to many other functions.     

Molecular emission cavity analysis13-a new flame analytical technique : Part II.The determination of selenium and tellurium

The determination of 0.4–4 μg of selenium by molecular emission cavity analysis is described. Selenium in organic compounds is determined after oxygen flask combustion. Metal ion interferences are eliminated by reduction of selenium to the element, filtration onto a glass-fibre paper, and direct incorporation of the filter into the cavity. Applications to the determination of selenium in inorganic and organic compounds are described. The determination of μg-amounts of tellurium is also outlined.     

Peptides-XXXIV: Synthesis of the 1–16 fragment of a lysozyme analogue

The synthesis of the 1–16 fragment of a lysozyme analogue is described. Three protected subfragments 1-4, 5-10 and 11-16 were combined using the N, N'-dicyclohexylcarbodiimide/N-hydroxysuccinimide method. The fully protected hexadecapeptide was purified by gel filtration on Sephadex LH-60 eluting with N-methylpyrrolidone.     

Laser-induced fluorescence in N2 and N+2 by multiple-photon excitation at 266 nm

The fluorescence transitions corresponding to the second positive system of N₂ (C³Π_u → B³Π_g) for Δv = 0, 1 and the first negative system of N⁺₂(B²Σ⁺_u → X²Σ⁺_g) for Δv = 0, 1, 2 have been observed following laser-induced mul excitation of N₂.