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.
THE ν10 AND ν11 RAMAN BANDS OF GASEOUS ETHANE
The degenerate ν10 and ν11 Raman bands of C2H6 have been photographed at a spectral resolution of ~0.4 cm−1 and a gas pressure of 1 atm. The rotational structures of both bands were analyzed. The analysis of the ν10 band gave A0 = 2.671 ± 0.005 cm−1 for the ground-state rotational constant A0. Although this value is between 3 and 4% higher than previous determinations, the method of analysis indicates that it must be considered the most reliable yet obtained. This new value of A0 has been used, with other data, to recalculate the ground-state geometrical structure of ethane.