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The electronic charge distribution is calculated in the molecules of acetylene and ethylene, by making use of a function which characterizes the effect of bond formation on the electronic density. In agreement with earlier results on methane, the effect is found to consist in a charge removal from the vicinity of the nuclei and a build up of electron density in the regions of the bonds. In acetylene, the calculation of the charge drifts subsequent to the bonding indicates that these are fairly small, as had been found earlier in simpler molecules. It is also observed that the electrons associated with the CC bond tend to accumulate, in ethylene, above and below the molecular plane, and in acetylene, at some distance from the CC axis. This point is in favor of the Pauling picture of bent multiple bonds.

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Articles you may be interested in X-ray and electron scattering intensities of molecules calculated using density functional theory J. Chem. Phys. 110, 9390 (1999); 10.1063/1.478904Ammonia dihydrate: Preparation, xray powder diffraction pattern and infrared spectrum of NH32H2O at 100 K