An algorithm for the estimation of anharmonicity from a Morse potential
Abstract The wavefunctions of the ground and first excited state in a Morse potential are calculated and plotted, and the expectation values of the bond lengths
On the Existence of Conformers of Cyclobutyl Monohalides. III. Assignments of the Fundamentals of Bromocyclobutane and Chlorocyclobutane
The infrared spectra of the liquid and the vapor and the Raman spectra of the liquid of bromocyclobutane and chlorocyclobutane are reported. The 30 fundamentals of each halide are assigned and an approximate picture of the motions of those atoms, which are mainly involved in the fundamental modes, is given. There is one‐to‐one correlation between the fundamentals of bromocyclobutane with the fundamentals of chlorocyclobutane. This signifies that the amount of interaction between different modes is generally of the same order of magnitude in both halides, in contrast to the corresponding cyclopropyl halides. There is little symmetry correlation between the fundamentals of the cyclobutyl halides and cyclobutane; the out‐of‐plane ring‐bending (ring‐puckering) mode is an exception. In the Appendix, computer calculations of A‐ and C‐type band envelopes are presented and compared with observations; the computations include vibration—rotation interaction.
Fragment Rotational State Distributions From The Dissociation Of NeIBr: Experimental And Theoretical Results
The IBr fragment rotational state distributions that result when the NeIBr van der Waals molecule undergoes vibrational predissociation have been measured in a pump–probe laser‐induced fluorescence experiment. Independent of initial vibrational state and the number of quanta of vibrational energy lost from the I–Br coordinate, the rotational distributions extend over the full range of energetically accessible states. From the observation of energetic constraints on the rotational distribution, the dissociation energy (D0) is calculated to be 65.5±1.2 cm−1 for the A electronic state, v=16. For the X electronic state, v=0, D0=71.8±1.2 cm−1. Quantum mechanical bound state calculations carried out on a model A electronic state potential energy surface are in quantitative agreement with this result. The rotational distributions are broader than that predicted by either a Franck–Condon or classical impulsive model for the dissociation. The distributions are qualitatively in accord with classical trajectory calc...