Theoretical study of tetrahydrofuran: Comparative investigation of spectroscopic and structural properties between gas and liquid phases

International Journal of Quantum Chemistry

Volumn 111, Issue 12, 2011, Pages 2914-2921

  Tunes Da Silva, Larissa ^a   Dos Santos Politi, José Roberto ^a   Gargano, Ricardo ^a  

^a UNIVERSITY OF BRASILIA   (Brazil)

Author keywords

Monte Carlo simulation; radial distribution function; rovibrational spectroscopic constant; tetrahydrofuran dimer

Indexed keywords

AB INITIO CALCULATIONS; LENNARD-JONES LIQUIDS; LIQUID PHASIS; MONTE CARLO SIMULATION; POTENTIAL ENERGY CURVES; RADIAL DISTRIBUTION FUNCTION; ROVIBRATIONAL SPECTROSCOPIC CONSTANT; SOLVENT EFFECTS; SPECTROSCOPIC CONSTANTS; TETRA-HYDROFURAN; TETRAHYDROFURANS; THEORETICAL STUDY;

CALCULATIONS; COMPUTER SIMULATION; DISTRIBUTION FUNCTIONS; MONTE CARLO METHODS; ORGANIC SOLVENTS; POTENTIAL ENERGY;

LIQUIDS;

EID: 79957591630     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22587     Document Type: Article

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