Nonadiabatic decomposition of gas-phase RDX through conical intersections: An ONIOM-CASSCF study

Journal of Physical Chemistry A

Volumn 115, Issue 17, 2011, Pages 4135-4147

  Bhattacharya, A ^a   Bernstein, E R ^a  

^a Department of Environmental and Radiological Health Sciences   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SITE; CAS-SCF; COMPUTATIONAL RESULTS; CONICAL INTERSECTION; DECOMPOSITION MECHANISM; DIMETHYLNITRAMINE; ELECTRONIC EXCITATION; ENERGETIC MATERIAL; ENERGETIC MOLECULES; EXPERIMENTAL OBSERVATION; FRAGMENT DETECTION; GASPHASE; NITRAMINES; NON-ADIABATIC; PHOTOFRAGMENTATION; RDX MOLECULES; ROVIBRATIONAL DISTRIBUTIONS;

ISOMERIZATION; ISOMERS; MOLECULES; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SURFACE PHENOMENA; SURFACES;

EXCITED STATES;

CYCLONITE; TRIAZINE DERIVATIVE;

ARTICLE; CHEMISTRY; GAS; QUANTUM THEORY;

GASES; QUANTUM THEORY; TRIAZINES;

EID: 79955530662     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp109152p     Document Type: Article

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