The Ab Initio Potential Energy Surface And Vibration-Rotation Energy Levels Of X 2 Sigma+ MgOH

Journal Article · Sat Dec 01 00:00:00 EST 2001 · Journal of Chemical Physics

OSTI ID:15001092

Koput, Jacek ^[1]; Carter, Stuart ^[2]; Peterson, Kirk A ^[3]; Theodorakopoulos, Giannoula ^[4]

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1. Adam Mickiewicz University, Poland
2. EMSL FACILITY USERS
3. WASHINGTON STATE UNIV TC
4. Theoretical and Physical Chemistry Institute, The National Hellenic Research Foundation

The equilibrium structure and potential energy surface of magnesium monohydroxide in its ground doublet state, X 2{sub +} MgOH, have been determined from large-scale ab initio calculations using the spin-restricted coupled-cluster method, RCCSD(T), with basis sets of double- through quintuple-zeta quality. The effects of core-electron correlation on the calculated molecular parameters were investigated. The vibrational rotational energy levels of various MgOH isotopomers were calculated using the variational method. The spectroscopic constants determined are found to be in remarkably good agreement with experimental data.

• Research Organization: Pacific Northwest National Lab., Richland, WA (US)
• Sponsoring Organization: US Department of Energy (US)
• DOE Contract Number: AC06-76RL01830
• OSTI ID: 15001092
• Report Number(s): PNNL-SA-36004; KC0301020; TRN: US200401%%408
• Journal Information: Journal of Chemical Physics, Vol. 117, Issue 4; Other Information: PBD: 1 Dec 2001
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
MAGNESIUM HYDROXIDES
POTENTIAL ENERGY
VARIATIONAL METHODS
SURFACE PROPERTIES
GROUND STATES
ROTATIONAL STATES
VIBRATIONAL STATES