Molecular hydrogen contour plots

Fig. 1. Molecular electrostatic potential contour plot (values in au) for a portion of the benzene molecule in the molecular plane. Carbon nuclei are located at C and D with the hydrogen nuclei at C and >. Saddlepoint-like structures are seen at the points P and F. (Reproduced from [9] copyright-American Institute of Physics)...

Fig. 2.8 Contour plots of the wavefunction amplitudes for the highest occupied molecular orbital HOMO) and lowest unoccupied molecular orbital (LUMO) of 3-methylindole. Positive amplitudes are indicated by solid lines, negative amplitudes by dotted lines, and zero by dot-dashed lines. The plane of the map is parallel to the plane of the indole ring and is above the ring by o as in Fig. 2.7, panels D and E. The contour intervals for the amplitude are 0.05ao. Small contributions from the carbon and hydrogen atoms of the methyl group are neglected. The straight black lines indicate the carbon and nitrogen skeleton of the molecule. The atomic coefficients for the molecular orbitals were obtained as described by Callis [37-39]. Slater-type atomic orbitals (Eq. 2.40) with with f = 3.071/A (1.625/ao) and 3.685/A (1.949/ o) were used to represent C and N, respectively...

Fig. 5.4. The one- and twc-electron density functions of the bonding. o ) (upper plots) and antibonding 11ct > (lower plots) configurations of the hydrogen molecule on the molecular axis (atomic units). The two-electron densities are represented by surface and contour plots. In the contour plot for the antibonding configuration, the two-electron nodes are represented by dashed lines. The density functions have been calculated in a minimal basis of hydrogenic Is functions with unit exponents.

Fig. 7.10 Display of the current density vector in the plane containing the nuclei of ethylene. The applied magnetic field is orthogonal to the plot plane and directed outward. Atom positions are marked by crosses. The maximum modulus is 1.84 (cut to 0.25) au and the step between two consecutive contours is 0.025 au. Contours of the magnetic shielding density 2 , Eq. (7.81), of hydrogen nucleus on the molecular plane of ethylene are represented in red. Solid dashed) red lines denote positive (negative) values...

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