Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion A-self-consistent field density-functional theory (ASCF-DFT)

Journal of Chemical Physics

Volumn 139, Issue 1, 2013, Pages

  Maurer, Reinhard J ^a   Reuter, Karsten ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBATES; DENSITY FUNCTIONAL THEORY; GASES; MOLECULES; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; RATE CONSTANTS; SUBSTRATES;

ADSORBED ORGANICS; DENSITY-FUNCTIONAL-THEORY; EFFICIENT SIMULATION; EXCITED-STATES; GAS-PHASES; LINEAR EXPANSIONS; METAL SURFACES; ORGANIC MOLECULES; POTENTIAL-ENERGY SURFACES; SELF-CONSISTENT FIELD;

EXCITED STATES;

EID: 84903364034     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4812398     Document Type: Article

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