Detailed study of the water trimer potential energy surface

Journal Article · Wed Jan 11 04:00:00 EST 1995 · Journal of the American Chemical Society; (United States)

DOI:https://doi.org/10.1021/ja00106a051· OSTI ID:6602299

Fowler, J E; Schaefer, III, H F ^[1]

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1. Univ. of Georgia, Athens, GA (United States)

The potential energy surface of the water trimer has been studied through the use of ab initio quantum mechanical methods. Five stationary points were located, including one minimum and two transition states. All geometries were optimized at levels up to the double-[Zeta] plus polarization plus diffuse (DZP + diff) single and double excitation coupled cluster (CCSD) level of theory. CCSD single energy points were obtained for the minimum, two transition states, and the water monomer using the triple-[Zeta] plus double polarization plus diffuse (TZ2P + diff) basis at the geometries predicted by the DZP + diff CCSD method. Reported are the following: geometrical parameters, total and relative energies, harmonic vibrational frequencies and infrared intensities for the minimum, and zero point vibrational energies for the minimum, two transition states, and three separated water molecules. 27 refs., 5 figs., 10 tabs.

• DOE Contract Number: FG09-87ER13811
• OSTI ID: 6602299
• Journal Information: Journal of the American Chemical Society; (United States), Journal Name: Journal of the American Chemical Society; (United States) Vol. 117:1; ISSN JACSAT; ISSN 0002-7863
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
661100 -- Classical & Quantum Mechanics-- (1992-)
664100 -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
74 ATOMIC AND MOLECULAR PHYSICS
CHEMISTRY
DATA
ENERGY
ENERGY LEVELS
EXCITED STATES
EXPERIMENTAL DATA
HYDROGEN COMPOUNDS
INFORMATION
ISOMERS
MECHANICS
NUMERICAL DATA
OXYGEN COMPOUNDS
PHYSICAL CHEMISTRY
POLARIZATION
POTENTIAL ENERGY
QUANTUM MECHANICS
VIBRATIONAL STATES
WATER