The ground state energies of the two-electron ions from H— to Ne8+ are calculated for the simple wave function (1s1s′)+λ(2p)2 with optimized orbital exponents. The use of the difference between the calculated energy and the experimental energy as a function of the atomic number for accurate extrapolation is explored. The expectation values of the operators rn(n≥—2), δ(3)(r1), and δ(3)(r12) are compared with those obtained from more accurate wave functions.
A valence-bond calculation has been carried out for (LiH)+ with all twenty structures possible from Slater orbitals 1s, 2s, 2p on lithium and 1s(=1h) orbital on hydrogen. The total electronic energy computed for the ion at the equilibrium distance for the LiH molecule is — 209.50 ev with only the 1s21h structure making a significant contribution to the ground state. When this energy is combined with the corresponding calculated energy for the molecule, a vertical ionization energy of 7.52 ev is obtained. No experimental value has as yet been reported.
A technique is developed and is used to obtain the optimum orbital exponents for 1s21h over a wide range of internuclear distance. This calculated energy vs distance curve has no minimum suggesting that (LiH)+ is unstable with respect to dissociation.
At R=3.08 au the wave function is ``degenerate,'' that is, two different extremum sets of exponents yield the same energy. The principal difference is that the orbital exponent of the 1h function is 0.49 in one set and 1.04 in the other. At R>3.08 au the second set gives the lowest energy while the reverse is true for R<3.08 au. This is interpreted as representing the promotion 1s→2s as is required in approaching the united atom.
The reaction of 2,3-dichloro-l,4-naphthoquinone with pyridine has been extended to various 2-, 3-, and 4-substituted pyridines and corresponding l-( 1,4-dihydro-1,4-dioxo-3-hydroxy-2-naphthyl)-substituted pyridinium betaines were obtained when acetic acid was used as the solvent for the reaction. The reduction of some of these betaines to 2-hydroxy-3-piperidino-1,4-naphthoquinones is described. The amebicidal activities of these compounds are summarized.
The status of the current investigation into the radiant emission from high temperature air is described. A treatment of emission by molecular species and some new results in line broadening is included. Results are presented "or air at temperatures 0.5 to 5.0 eV and densities from 1.0 to 10 4 times normal. i-'° I. Recently, Bely and Grie-m (Ref. 9) employed t-matrices for Mg + evaluated by N00014-68-C-481 U4SC-N-3L-70-1 b. P"OJECT NO. NR 025-390 C. eb. OTHER RFPORT NOMEI (Any other nzambere that may be aeslijnad ARPA Order No. 925 this report) d.
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