Molecular boxes as storage containers for H{sub 2}

Journal Article · Wed Sep 01 04:00:00 EDT 2004 · Physical Review. A

DOI:https://doi.org/10.1103/PhysRevA.70.033201· OSTI ID:20646076

Suitte, Bryant P; Belair, Stephen D; Francisco, Joseph S ^[1]

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1. Department of Chemistry and Department of Earth and Atmospheric Science, Purdue University, West Lafayette, Indiana 47906-1393 (United States)

All possible conformations of a H{sub 2} molecule inside the cubic water octamer (H{sub 2}O){sub 8} have been examined using ab initio molecular theory. Starting structures were based on the 14 geometries of the cubic water octamer. In all, optimizations were performed on 39 different (H{sub 2}O){sub 8}{center_dot}H{sub 2} structures in order to determine which conformers could contain H{sub 2} and which ones would release it. Of the 39 optimizations performed, nine resulted in structures with the H{sub 2} contained within the molecular water box. Vibrational frequency analyses were used to determine that five of these nine were minima of the (H{sub 2}O){sub 8}{center_dot}H{sub 2} potential-energy surface. An analysis of these structures from the perspective of relative and order of stability and hydrogen bonding was performed. From this analysis, we find a set of hydrogen-bonding topologies that contribute to stabilizing and destabilizing the (H{sub 2}O){sub 8}{center_dot}H{sub 2} cage system.

• OSTI ID: 20646076
• Journal Information: Physical Review. A, Journal Name: Physical Review. A Journal Issue: 3 Vol. 70; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
BINDING ENERGY
CHEMICAL BONDS
FREQUENCY ANALYSIS
GEOMETRY
HYDROGEN
MOLECULAR STRUCTURE
MOLECULES
OPTIMIZATION
POTENTIAL ENERGY
STABILITY
SURFACES
TOPOLOGY
VIBRATIONAL STATES
WATER