By Noyes W
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Extra resources for Advances in Photochemistry
Contraetion of (9s 5p) atomic basis sets for the first row atoms, 1. Chern. Phys. 53, 2823-2833 (1970). *Referenees 2, 3, 17, and 18 are for minimum basis sets, Referenees 4,5, 19, and 20 are for double zeta basis sets, and Referenee 21 gives the general expansions of ls to 5g Slater funetions. Gallssian Basis Sets [ar Moleclilar Calclilations 25. R. C. Raffenetti, General contraction of Gaussian atomic orbitals: core, valence, polarization and diffuse basis sets; molecular integral evaluation, 1.
FSGO results for LiH and isoelectronic systems. Each circle represents a spherical Gaussian orbital and is drawn with a radius proportional to the orbital radius. energies. That the bonding orbital in LiH is centered near the hydrogen nucIeus of course corresponds to the highly ionic character of the molecule. Since the wave fuction is fully floating and has scale factor variations, the energy-minimized function satisfies both the Hellmann-Feynman theorem and the virial theorem. In connection with the former it is interesting to note the importance of the slight floating of the inner shell orbital off the Li nucleus and away from the H.
T. H. , Gaussian basi~ functions for use in molecular calculations. I. Contraction of (9s5p) atomic basis sets for the first-row atoms, J. Chern. Phys. 53, 2823-2833 (1970); (9s5p)/[4s2p], [4s3p], and [5s3p]. T. H. , Gaussian basis functions for use in molecular calculations. III. Contraction of (10s6p) atomic basis sets for the first-row atoms, J. Chern. Phys. 55, 716-723 (1971); (10s6p)j[5s3p] and [5s4p]. 21 22 Thom. H. Dunning, Ir. and P. 2. Si-Cl S. Rothenberg, R. H. Young, and H. F. Schaefer IH, Ground state self-consistent-field wave functions and molecular properties for the isoelectronic series SiH 4 , PH 3 , H 2 S and HCI, 1.