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A theory of surface excitons in mixed molecular crystals is presented by extending the coherent potential approximation developed in the study of an infinite bulk crystal to a suitable one for a semi‐infinite crystal. The effect of the semi‐infinite nature of the crystal is taken into account...
The conformational surfaces of three methyl substituted primary ozonides (PO), namely, 4‐methyl‐1,2,3‐trioxolane (propene PO), c i s ‐4,5‐dimethyl‐1,2,3‐trioxolane (cis‐2‐butene PO) and the corresponding t r a n s PO ( t r a n s ‐2‐butene PO), are studied with restricted...
The photodestruction cross sections for O − , O 2 − , O 2 − ⋅H 2 O, O 3 − , O 3 − ⋅H 2 O, O 4 − , OH − , and OD − have been measured in the 3500–5400 Å and 6300–8600 Å wavelength regions. The ions were produced in a drift tube mass spectrometer and interacted with a dye...
1,3,5‐trichlorobenzene is used as a probe to study the order parameters in MBBA. The NMR spectrum of 1,3,5‐trichlorobenzene in MBBA is reported. (AIP)
The rate constant for the reaction HO 2 +NO→OH+NO 2 has been determined over the temperature range 270 to 425 K in a discharge flow/mass spectrometer/resonance fluorescence apparatus. Results, expressed in the Arrhenius form k 1 = (5.7 +5.6 −4.0 ) ×10 −12 exp(130±270)/ T cm 3 sec −1 ,...
In order to confirm the existence of an ordering transition in ice VI, an investigation of the thermal expansion was carried out at low temperatures 4.2° K–200° K and high pressure l0.54 kbar. (AIP)
Computer experiments simulating chain molecule solutions on a tetrahedral lattice have been performed at various concentrations and under several solvent conditions. In good and athermal solvents, mean squares of end to end distance 〈 R 2 〉/ b 2 and of radius of gyration 〈 S 2 〉/ b 2...
It seems that reference interaction site model (RISM) theory atom–atom distribution functions have been obtained directly from the RISM equations only for fused hard sphere molecular fluids. RISM distribution functions for Lennard‐Jones interaction site fluids are presented. Results presented...
Besides LiO and Li 2 O, the gaseous species Li 2 O 2 and Li 3 O were observed by mass spectrometric measurements over solid lithium oxide. From the measurements of the gaseous equilibria Li 2 O(g)+Li 2 (g) ?Li 3 O(g)+Li(g), 2 Li 2 O(g) ?Li 3 O(g)+ LiO(g), Li 2 O 2 (g)+Li 2 (g) ? 2 Li 2 O(g) and...
A consistent general definition of diabatic representations has not previously been given, even though many practical examples of such representations have been constructed for specific problems. Such a definition is provided in this paper. Beginning with a classical trajectory formulation, we...
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