ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The wave function of the HeHHe+ molecule has been calculated by means of the GENERAL SCF-MO-LC(LCGO) PROGRAM SYSTEM, taking all four electrons into account. The calculations were carried out for a number of linear equidistant, linear non-equidistant, and bent nuclear arrangements. The minimum energy of -5.7930 a.u. was found for a linear equidistant configuration with a He—H distance of 0.939 Å. The corresponding ionization energy was 37.9 eV. An estimation of the energy of formation of HeHHe+ from HeH+ and He based on SCF-calculations on HeH+ and He gave 7.9 kcal/mole. The frequencies of the normal vibrations were calculated.
Additional Material:
2 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560030115
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