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Multicritical phenomena for the hydrogen molecule at the large-dimension limit

✍ Scribed by Pablo Serra; Sabre Kais


Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
485 KB
Volume
260
Category
Article
ISSN
0009-2614

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✦ Synopsis


We show that symmetry breaking of the electronic structure configurations for the Hartree-Fock hydrogen molecule at the large-dimension limit can be described as standard phase transitions. The phase diagram in the intemuclear distancenuclear charge plane shows three different stable phases corresponding to different electronic structure configurations. This phase diagram is characterized by a bicritical point where the two continuous phase transition lines join a first order transition line.


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Calculation of the dispersion contributi
✍ E. Kochanski πŸ“‚ Article πŸ“… 1971 πŸ› Elsevier Science 🌐 English βš– 455 KB

An attempt to c&t&de the dispersion energy between two hydrogen motecuies by a pertu&ative procednre and from a simple product of the individua.! mobc,&r Has&e+Fock wavefunctions (ab initio, using small basis sets) has been made. The results are very much smaller than the semi~mpirical calculations