Molecular clusters of hydrogen, deuterium, and tritium: especially cationic species H+3 (H2)m: m=2, 5 and 14

I. A. Howard; Frederik E. Leys; N. H. March; C. Van Alsenoy; Julio A. Alonso; Angel Rubio

doi:10.1117/12.502152

29 April 2003 Molecular clusters of hydrogen, deuterium, and tritium: especially cationic species H₃+(H₂)_m: m=2, 5 and 14

I. A. Howard, Frederik E. Leys, N. H. March, C. Van Alsenoy, Julio A. Alonso, Angel Rubio

Author Affiliations +

Proceedings Volume 5118, Nanotechnology; (2003) https://doi.org/10.1117/12.502152
Event: Microtechnologies for the New Millennium 2003, 2003, Maspalomas, Gran Canaria, Canary Islands, Spain

Abstract

Two recent experimental studies by Zweiback et al. and by Gobet et al. have motivated us to study the ground-state geometry and the consequent electronic structure of the singly-charged cationic hydrogen cluster H₃+(H₂)m for m=2,5 and 14, using at first the Hartree-Fock approximation. For the H+₇ cluster the fully optimized ground-state geometry yeilds an isosceles triangle H₃, with charge ~ 0.85(e), and sides 0.852 and 0.884 Å flanked by two H₂ molecules lying parallel to each other, wiht bond lengths of 0.740 Å. In contrast, for the H+₁₃ cluster, the central 'building block' is equilateral H₃ with bond length 0.861 Å, and with charge ~0.815(e). This configuration of H₃ is flanked by three almost-parallel H₂ molecules with bond length 0.739 A. MP2 refinements of geometry, charge distribution and normal mode vibrational frequencies of the cationic tritium cluster T⁺₇ and the corresponding deuterium cluster D⁺₁₃ are also reported. Finally, Hartree-Fock and MP2 results are recorded for H⁺₁₃.

Citation Download Citation

I. A. Howard, Frederik E. Leys, N. H. March, C. Van Alsenoy, Julio A. Alonso, and Angel Rubio "Molecular clusters of hydrogen, deuterium, and tritium: especially cationic species H₃+(H₂)_m: m=2, 5 and 14", Proc. SPIE 5118, Nanotechnology, (29 April 2003); https://doi.org/10.1117/12.502152

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available