Low-lying isomers of the B9- boron cluster: The planar molecular wheel versus three-dimensional structures

Journal of Chemical Physics

Volumn 129, Issue 2, 2008, Pages

  Pan, Li Li ^a   Li, Jun ^a,b,c   Wang, Lai Sheng ^b,c  

^a TSINGHUA UNIVERSITY   (China)

^b WASHINGTON STATE UNIVERSITY   (United States)

^c PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANNEALING; BORON; CESIUM; CORRELATION METHODS; DENSITY FUNCTIONAL THEORY; DISCRETE FOURIER TRANSFORMS; DYNAMICS; MOLECULAR DYNAMICS; MOLECULAR ORBITALS; MOLECULAR SPECTROSCOPY; NEGATIVE IONS; NONMETALS; PHOTOELECTRON SPECTROSCOPY; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY; SIMULATED ANNEALING; THREE DIMENSIONAL; WHEELS;

AB INITIO CALCULATIONS; AMERICAN INSTITUTE OF PHYSICS (AIP); ANNEALING SIMULATIONS; BASIS SETS; BORON CLUSTERS; CAR-PARRINELLO MOLECULAR DYNAMICS (CPMD); CCSD(T); DENSITY FUNCTIONAL THEORY (DFT) CALCULATIONS; DFT METHODS; ENERGY SURFACES; EXCHANGE-CORRELATION (XC) FUNCTIONALS; FINITE TEMPERATURES; GLOBAL MINIMUM (GM); LOW-LYING ISOMERS; PHOTOELECTRON SPECTROSCOPY (PES); RELATIVE ENERGIES; SPECTRA (CO); THREE DIMENSIONAL (3D); THREE-DIMENSIONAL (3D) STRUCTURING;

ISOMERS;

EID: 47249121203     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2948405     Document Type: Article

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