Three-state trajectory surface hopping studies of the photodissociation dynamics of formaldehyde on ab initio potential energy surfaces

Journal of the American Chemical Society

Volumn 133, Issue 20, 2011, Pages 7957-7968

  Fu, Bina ^a   Shepler, Benjamin C ^a,b   Bowman, Joel M ^a  

^a EMORY UNIVERSITY   (United States)

^b GEORGIA GWINNETT COLLEGE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO POTENTIAL ENERGY SURFACE; BRANCHING RATIO; GLOBAL MINIMA; MOLECULAR CHANNELS; PHOTODISSOCIATION DYNAMICS; ROTATIONAL DISTRIBUTIONS; ROVIBRATIONAL DISTRIBUTIONS; SPIN-ORBIT COUPLINGS; STATE POPULATION; SURFACE HOPPING; TIME-DEPENDENT; TOTAL ENERGY; TRAJECTORY CALCULATIONS; TRAJECTORY SURFACE HOPPING; TRANSLATIONAL ENERGY DISTRIBUTIONS; VIBRATIONAL POPULATION;

CALCULATIONS; COUPLINGS; ELECTRIC POWER DISTRIBUTION; ELECTRONIC STATES; FORMALDEHYDE; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

PHOTODISSOCIATION;

FORMALDEHYDE; RADICAL;

ARTICLE; CALCULATION; CHEMICAL REACTION; ELECTRONIC BULLETIN BOARD; ELECTRONICS; ISOMERIZATION; MOLECULAR DYNAMICS; SPIN CORBIT COUPLING; SURFACE HOPPING DYNAMIC; SURFACE PROPERTY;

EID: 79957758194     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja201559r     Document Type: Article

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