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Semi-empirical calculation of the energy of formation of hydrocarbons and radicals

✍ Scribed by A. J. Lorquet

Book ID
104791445
Publisher
Springer
Year
1966
Tongue
English
Weight
950 KB
Volume
5
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES

Semi-empirical MO calculations of hydroc
Semi-empirical MO calculations of hydrocarbon radicals with the half electron method
✍ H. Kollmar πŸ“‚ Article πŸ“… 1971 πŸ› Elsevier Science 🌐 English βš– 363 KB

A'derivation for the "half electron method" is given. The half electron method is equivalent to CL closed shell calculation of a rndical dimer linked by nn infinitely long bond with inclusion of the configuration interaction with the doubly excited degenerate state. The dissociation process of ethan

Effect of semi-empirical parameters on t
Effect of semi-empirical parameters on the simple random-phase approximation calculations of conjugated hydrocarbons
✍ B. Guha Niyogi; D. C. Mukherjee; A. B. Sannigrahi πŸ“‚ Article πŸ“… 1977 πŸ› John Wiley and Sons 🌐 English βš– 662 KB

## Abstract Singlet‐singlet transition energies, oscillator strengths, triplet energy levels, and the ground state correlation energy of a number of conjugated hydrocarbons have been calculated by the simple random‐phase approximation (RPA) within the framework of the Pariser‐Parr‐Pople (PPP) model