Showing papers on "Potential energy surface published in 1968"
TL;DR: In this article, the analytical description of resonance tunnelling reactions is considered within the context of the model introduced by Child and a complex energy formulation is introduced and used to characterize the quasi-stationary states which exist within the dip on the potential energy surface.
Abstract: The analytical description of resonance tunnelling reactions is considered within the context of the model introduced by Child. Semi-classical connection formulae based on an exact solution of the Schrodinger equation for a parabolic barrier are derived and their properties developed. These connection formulae are valid for incident energies which lie either above or below the barrier maximum and provide a direct connection between one classically allowed region and another. A complex energy formulation is introduced and used to characterize the quasi-stationary states which exist within the dip on the potential energy surface for the reaction. The resonance tunnelling phenomenon is developed in terms of the resonance energies and widths of these quasi-stationary levels. The reaction cross section is found to be given by an equation of the Breit-Wigner type.
95 citations
TL;DR: In this article, a basis set of Gaussian s− and p−type functions was used to calculate SCF wavefunctions for the NH3 molecule in a number of geometrical configurations.
Abstract: SCF wavefunctions have been calculated for the NH3 molecule in a number of geometrical configurations, using a basis set of Gaussian s‐ and p‐type functions. The equilibrium geometry was RNH° = 0.996 A and αHNH° = 114.6 deg, the total energy was − 56.18517 hartree and the inversion barrier was 0.00127 hartree. Energies for configurations without C3υ symmetry were fitted to an assumed potential function which included all second‐ and third‐degree terms, and the vibrational force constants were determined. The addition of d‐type functions to the basis set gave much better results for the equilibrium geometry and inversion barrier. With this basis set, the equilibrium geometry was RNH° = 1.102 A and αHNH° = 106.2 deg, the total energy was − 56.19821 and the inversion barrier was 0.0118 hartree.
43 citations
TL;DR: The dependence of the nuclear potential energy on the parameters of the quadrupole and octupole deformation for nuclei in the 218 ≦ A ≦ 232 region is investigated in this paper.
22 citations
TL;DR: In this paper, the absolute emission intensity of the radiative combination of oxygen atoms O(3P) in the temperature range between 2500° and 3800°K was measured simultaneously in six spectral intervals in the wavelength range between 2300 and 4511 A.
Abstract: Absolute emission‐intensity measurements of the radiative combination of oxygen atoms O(3P) in the temperature range between 2500° and 3800°K are presented. The emission intensity was recorded simultaneously in six spectral intervals in the wavelength range between 2300 and 4511 A. The absolute emission intensity was found to be proportional to the square of the oxygen atom concentration and to be characterized by an activation energy of 28.9 ± 2.2 kcal mole− 1. These results are interpreted in terms of an inverse predissociation mechanism in which the oxygen atoms combine along a repulsive potential energy surface with a transition to the B 3Σu− state of molecular oxygen and a subsequent radiative transition to the ground electronic state of oxygen. The rate constant for the over‐all radiative combination of oxygen atoms was found to be 4.3 × 106exp(− 28 900 ± 2200 / RT) cm3mole− 1·sec− 1 for the wavelength range 2300–5000 A.
16 citations
11 citations