A Dual-Level Ab Initio and Hybrid Density Functional Theory Dynamics Study on the Unimolecular Decomposition Reaction C2H5O → CH2O + CH3

Journal of Computational Chemistry

Volumn 25, Issue 2, 2004, Pages 218-226

  Zhang, Yue ^a,c   Zhang, Shaowen ^a   Li, Qian Shu ^a,b  

^a BEIJING INSTITUTE OF TECHNOLOGY   (China)

^b JILIN UNIVERSITY   (China)

^c Shijiazhuang College   (China)

Author keywords

ab initio calculation; C2H5O; High pressure limiting rate constant; Unimolecular decomposition; Variational transition state theory

Indexed keywords

DECOMPOSITION; ENERGY TRANSFER; HIGH PRESSURE EFFECTS; HIGH TEMPERATURE EFFECTS; HYDROGEN BONDS; KINETIC ENERGY; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; RATE CONSTANTS;

STRUCTURE ACTIVITY RELATIONSHIPS (SAR); UNIMOLECULAR DECOMPOSITION; VIBRATIONAL TRANSITION STATE THEORY;

VOLATILE ORGANIC COMPOUNDS;

EID: 0347602127     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10373     Document Type: Article

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