Calculation of inertia defect: Part IV. Ethylene-type molecules

摘要: Abstract The inertia defects of some ethylene-type molecules, C 2 X 4 , ( = H, D, F, Cl, and Br), are calculated on the basis general formulation developed in first part this series. L −1 matrices, Coriolis coupling constants, contributions to defect from individual vibrational modes evaluated by using force constants fundamental frequencies taken literature. For H D they also approximate normal which estimated an empirical observation that anharmonic corrections for a number simple hydrides deuterides systematic. results compared with those derived order estimate uncertainty values. ground state, Δ 0 thus obtained are: 0.050 (C ), 0.070 0.15 F 0.25 Cl 0.41 5 Br ) amu A units. They found be nearly equal corresponding CO molecules; values close observed vinylidene cis molecules. These facts explained considering effects in-plane out-of-plane vibrations planar molecule ; it is demonstrated interactions between make definitely negative compensate positive among vibrations.