EOMCC, MRPT, and TDDFT studies of charge transfer processes in mixed-valence compounds: Application to the spiro molecule

Journal of Physical Chemistry A

Volumn 114, Issue 33, 2010, Pages 8764-8771

  Glaesemann, Kurt R ^a   Govind, Niranjan ^a   Krishnamoorthy, Sriram ^b   Kowalski, Karol ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AVOIDED CROSSINGS; CHARGE TRANSFER PROCESS; COMMONLY USED; CORRELATION EFFECT; COUPLED-CLUSTER THEORY; DYNAMICAL CORRELATIONS; ELECTRON TRANSFER; ET PROCESS; MIXED VALENCE COMPOUNDS; MULTI REFERENCE; PERTURBATION THEORY; THEORETICAL APPROACH; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

CHARGE TRANSFER; CORRELATION DETECTORS; DENSITY FUNCTIONAL THEORY; EQUATIONS OF MOTION; EXCITED STATES; ION EXCHANGE; POSITIVE IONS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

PERTURBATION TECHNIQUES;

SPIRO COMPOUND;

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

ELECTRONS; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; SPIRO COMPOUNDS;

EID: 77955874651     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp101761d     Document Type: Article

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