Linnett function

There are a number of three- to five-parameter potential functions in the literature, of which the Morse potential is the most popular a typical five-parameter potential is the Linnett function (Linnett, 1940, 1942) ... 

After this initial stage, the development of many ideas in the fifties by Kopineck [11], Hirschfelder and Linnett [12], Lundquist and L6wdin [13], Ruedenberg [14], Barnett and Coulson [15], LBwdin [16], Roothaan [17] and Hamilton [18], has opened the way to a full discussion on this topic in the sixties, where researchers continued to work on integrals over ETO functions. Among many, one can note in... 

As the application of this treatment depends on a knowledge of the function E r, a), which depends on the nature of the molecular force field, it is relevant next to enquire whether any simple force field leads to a simplification of the results. A good first approximation to the molecular force field is the simple valence force field (see Linnett toj, This approximation implies that dEjdrk for all... 

The experiments of Linnett and Tootal [44] were carried out at 565 °C and a pressure of 230 torr, just above the second limit, with a Pyrex vessel washed with nitric acid and distilled water. The products flowed out of the reaction vessel from the centre of the top via a straight tube of 2 mm diameter, and water and hydrogen peroxide were frozen out in two consecutive traps cooled in liquid air. The contents of the traps were analyzed later. The amounts of water and hydrogen peroxide, expressed as partial pressures in the gases leaving the reaction vessel, are shown in Figs. 8 and 9 as a function of the residence time. The results appear to fall into... 

A localization procedure similar to that of Edmiston and Ruedenberg has been proposed by Suthers and Linnett" for FSGO wave functions. The two electron... 

II- The second type of open-shell wave-function is called unrestricted FSGO, or UFSGO, which was introduced by Pakiari and Linnett. When there are p electrons with a-spin and q electrons with P-spin, then, the wave-function is,... 

In 1972, Bacsky and Linnett published a series of paper which they named Mixed Basis Functions in Molecular Quantum Mechanics .They used a Cl-type calculation as follows ... 

In principle, only the wave function obtained by solving the Schro-dinger equation allows us to calculate the electronic density in the various regions of a molecular space. However, as shown further, some qualitative information on this function can be provided by the Linnett (1966) approach. 

Other three-parameter functions can be used, and the same relationship between E and AE can be derived—e.g., Varshnis second potential function, which is a modified Morse potential (21) and Linnetts mixed exponential and inverse power of the internuclear distance (12). 

Lennard-Jones, and Pople. > Linnett examined the relative charge distributions by finding the maximum of the square of the determinantal wave functions with respect to variations in the relative positions of aU the electrons. In this work, however, bare nuclei, i.e. non-shielded orbitals, were used. Also, it was not recognized that no spin correlation between a and p spins can exist in a closed shell system. 

For the 1-electron bond of the hydrogen molecule ion Hj, with Is atomic orbitals, the bonding molecular orbital wave-function and corresponding valence-bond stmctures are / =ls -t-lSg =ct1s and (H-H) s(H IT ) <—> (H H). In the Linnett valence-bond structures (1) and (2) for BjHg and, the bridging B-H bonds and the C-C 7i-bonds are 1-electron bonds. For each of these bonds, the a and b atomic orbitals are a pair of boron sp and hydrogen Is orbitals, and a pair of 2p i-orbitals located on adjacent carbon atoms. 

We shall now examine in more detail some wave-functions for increased-valence structures, and compare them with wave-functions that may be constructed for standard Lewis and Linnett non-paired spatial orbital structures, as well as with the delocalized molecular orbital wave-functions. 

An anti-Morse function (Hirschfelder and Linnett, 1950 Sato 1955)... 

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