Insights into the anomalous vibrational frequency shifts of CO2 adsorbed to metal sites in microporous frameworks

Journal of Physical Chemistry C

Volumn 119, Issue 10, 2015, Pages 5293-5300

  Fitzgerald, Stephen A ^a   Schloss, Jennifer M ^a,d   Pierce, Christopher J ^a   Thompson, Benjamin ^a   Rowsell, Jesse L C ^b   Yu, Kuang ^c,e   Schmidt, J R ^c  

^a Department of Physics and Astronomy ^*  (United States)

^b OBERLIN COLLEGE   (United States)

^c UNIVERSITY OF WISCONSIN MADISON   (United States)

^d MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

^e Princeton University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BLUE SHIFT; CARBON DIOXIDE; CHEMICAL BONDS; COBALT METALLOGRAPHY; IRON METALLOGRAPHY; MAGNESIUM METALLOGRAPHY; MANGANESE METALLOGRAPHY; METAL-ORGANIC FRAMEWORKS; MOLECULES; ORGANOMETALLICS; RED SHIFT; TRANSITION METALS; ZINC METALLOGRAPHY;

ANHARMONIC VIBRATIONAL FREQUENCY; DISCRETE VARIABLE REPRESENTATION; DISPERSION-CORRECTED DENSITY FUNCTIONAL; LOCAL VIBRATIONAL MODE; PERDEW-BURKE-ERNZERHOF; PLANE WAVE DENSITY FUNCTIONAL THEORY; PRIMARY ADSORPTION SITES; VIBRATIONAL FREQUENCY SHIFT;

DENSITY FUNCTIONAL THEORY;

EID: 84924589116     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp5104356     Document Type: Article

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