First principles multielectron mixed quantum/classical simulations in the condensed phase. II. the charge-transfer-to-solvent states of sodium anions in liquid tetrahydrofuran

Journal of Chemical Physics

Volumn 132, Issue 14, 2010, Pages

  Glover, William J ^a   Larsen, Ross E ^a   Schwartz, Benjamin J ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION BAND; BLUE EXCITATION; CHARGE-TRANSFER-TO-SOLVENT; CONDENSED PHASE; CONFIGURATION INTERACTIONS; DOUBLE EXCITATIONS; EFG METHOD; ELECTRONIC EXCITED STATE; EQUILIBRIUM ABSORPTION; EXCESS ELECTRONS; FIRST-PRINCIPLES; FOURIER; GASPHASE; MULTI-ELECTRON; NATURALLY OCCURRING; PSEUDOPOTENTIALS; QUANTITATIVE ACCURACY; RYDBERG; SOLUTE-SOLVENT INTERACTION; SOLVATED ELECTRON; SOLVATION SHELL; SOLVENT CAVITY; SOLVENT MOLECULES; SOLVENT POLARIZATION; TETRA-HYDROFURAN; TIME-SCALES; VALENCE ELECTRON;

ABSORPTION SPECTROSCOPY; ELECTRIC EXCITATION; ELECTRONIC STRUCTURE; ELECTRONS; EXCITED STATES; GAS ABSORPTION; LIGHT ABSORPTION; LIQUIDS; MOLECULAR DYNAMICS; NEGATIVE IONS; SODIUM;

ORGANIC SOLVENTS;

ANION; FURAN DERIVATIVE; SODIUM; TETRAHYDROFURAN;

ARTICLE; CHEMISTRY; ELECTRON; MOLECULAR DYNAMICS; QUANTUM THEORY;

ANIONS; ELECTRONS; FURANS; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; SODIUM;

EID: 77951098290     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3352565     Document Type: Article

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