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Valence configuration interaction wavefunctions are used to calculate dipole moment derivatives and force constants for linear hydrogen cyanide. The magnitude of the dipole moment is found to decrease when the C–N bond is stretched from its equilibrium value. The implications for hydrogen...
The spectral intensity for ionization as a function of binding energy for the valence electrons of ethylene, allene, butatriene, t r a n s ‐butadiene, acetylene, benzene, methane, ethane, and cyclopropane is computed by a many‐body Green’s function method. The results are used to interpret...
The acoustic velocity and absorption have been measured in a series of triethylamine–water mixtures, with special emphasis on the region near the consolute point at X H2O =0.921 and 18.23°C. The frequency range from 1 to 27.3 MHz and temperature range from −2 to 20°C have been explored. The...
The Hermitian formulation of the diatomics‐in‐molecules (DIM) theory is capable of reproducing the results of the non‐Hermitian DIM procedure developed by Tully and Truesdale J. Chem. Phys. 65, 1002 (1976). This is shown for the collinear H 3 and H 1 systems for which the two methods are in...
Translational γ trans and internal γ int energy accommodation coefficients of alkanes and other polyatomics on polycrystalline metal foils are determined using a high speed vibration method described previously. For the normal alkanes C n H 2 n +2 ( n =1–8) on Fe foil, γ trans increases with...
A theory is formulated which, within the framework of the diffusion model, takes into account a reaction probability α (?1) of an isolated pair of reactants at the encounter separation. Re‐encounters are envisioned in the liquid phase; however the resultant time‐dependent reaction rate can...
Molecular electronic structure theory has been used to predict the equilibrium geometries and energies of acetylene in its ground state and lowest triplet electronic states. Both double zeta (DZ) and double zeta plus polarization (DZ+P) basis sets of Gaussian functions were used, in conjunction...
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