Title 



Molecular clusters of hydrogen, deuterium and tritium: especially cationic species : m=2,5 and 14
 
Author 



 
Abstract 



Two recent experimental studies by Zweiback et al. (Phys. Rev. Lett. 84, 2634 (2000)] and by Gobet et al. [Phys. Rev. Lett. 89, 183403 (2002)) have motivated us to study the groundstate geometry and the consequent electronic structure of the singlycharged cationic hydrogen cluster H3(+)(H2)(m) for m=2,5 and 14, using at first the HartreeFock approximation. For the H7(+) cluster the fully optimized groundstate geometry yields an isosceles triangle H3, with charge similar to 0.85\e\, and sides 0.852 and 0.884 Angstrom, flanked by two H2 molecules lying parallel to each other, with bond lengths of 0.740 Angstrom. In contrast, for the H13(+) cluster, the central 'building block' is equilateral H3 with bond length 0.861 Angstrom, and with charge similar to 0.815\e\. This configuration of H3 is flanked by three almostparallel H2 molecules with bond length 0.739 Angstrom. MP2 refinements of geometry, charge distribution and normal mode vibrational frequencies of the cationic tritium cluster T7(+) and the corresponding deuterium cluster D13(+) are also reported. Finally, HartreeFock and MP2 results are recorded for H31(+).   
Language 



English
 
Source (journal) 



Nanotechnology  
Source (book) 



Conference on Nanotechnology, MAY 1921, 2003, MASPALOMAS, SPAIN  
Publication 



2003
 
ISBN 



0819449784
 
Volume/pages 



5118(2003), p. 331339
 
ISI 



000184049000038
 
Full text (Publishers DOI) 


  
