Many-body effects in Cu[sup 2+](H[sub 2]O)[sub m] clusters

Conference · Thu Oct 01 00:00:00 EDT 1992

OSTI ID:7164476

Curtiss, L A ^[1]; Rodriguez, W ^[2]

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1. Argonne National Lab., IL (United States)
2. Puerto Rico Univ., Bayamon (Puerto Rico). Dept. of Electronic Technology

The importance of many-body interactions is investigated for m=4,6,8 in Cu[sup 2+](H[sub 2]O)m clusters using ab initio molecular orbital theory. A slow convergence of the interaction terms to the full many-body result is found similar to what was found in a previous study of Fe[sup 3+](H[sub 2]O)m clusters. Implications for molecular dynamics and Monte Carlo simulations are discussed.

• Research Organization: Argonne National Lab., IL (United States)
• Sponsoring Organization: USDOE; USDOE, Washington, DC (United States)
• DOE Contract Number: W-31109-ENG-38
• OSTI ID: 7164476
• Report Number(s): ANL/CMT/CP-77775; CONF-921036-10; ON: DE93002988
• Resource Relation: Conference: 182. meeting of the Electrochemical Society, Toronto (Canada), 11-16 Oct 1992
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
COPPER IONS
HYDRATION
ENERGY
MANY-BODY PROBLEM
MOLECULAR ORBITAL METHOD
PAIRING INTERACTIONS
CALCULATION METHODS
CHARGED PARTICLES
INTERACTIONS
IONS
SOLVATION
400201* - Chemical & Physicochemical Properties