Non-adiabatic effects within a single thermally averaged potential energy surface: Thermal expansion and reaction rates of small molecules

Journal of Chemical Physics

Volumn 137, Issue 22, 2012, Pages

  Alonso, J L ^a   Castro, A ^a,b   Clemente Gallardo, J ^a   Echenique, P ^a,c   Mazo, J J ^a   Polo, V ^a   Rubio, A ^d,e   Zueco, D ^a,b  

^a UNIVERSITY OF ZARAGOZA   (Spain)

^b FUNDACIÓN ARAID   (Spain)

^c INSTITUTO DE QUÍMICA FÍSICA ROCASOLANO   (Spain)

^d UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^e CSIC   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ARBITRARY NUMBER; BOLTZMANN EQUILIBRIUM; BORN-OPPENHEIMER; BORN-OPPENHEIMER APPROXIMATION; CHEMICAL PROCESS; EFFECTIVE POTENTIALS; ELECTRONIC EXCITATION; ELECTRONIC PARTS; EXCITED ELECTRONIC STATE; LOW LYING ELECTRONIC STATE; MOLECULAR PROPERTIES; NON-ADIABATIC EFFECT; OZONE MOLECULE; SMALL MOLECULES; TEMPERATURE DEPENDENT; THERMALLY ACTIVATED;

APPROXIMATION THEORY; DIMERS; GROUND STATE; MANGANESE; MOLECULES; OZONE; QUANTUM CHEMISTRY; RATE CONSTANTS; THERMAL EXPANSION;

ELECTRONIC STATES;

MANGANESE; OZONE;

ARTICLE; CHEMISTRY; DIMERIZATION; KINETICS; QUANTUM THEORY; TEMPERATURE; THERMODYNAMICS;

DIMERIZATION; KINETICS; MANGANESE; OZONE; QUANTUM THEORY; TEMPERATURE; THERMODYNAMICS;

EID: 84870231508     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4747699     Document Type: Article

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