Potential-energy surfaces related to the thermal decomposition of ethyl azide: The role of intersystem crossings

Journal of Chemical Physics

Volumn 113, Issue 6, 2000, Pages 2282-2289

  Arenas, Juan F ^a   Marcos, Juan I ^a   López Tocón, Isabel ^a   Otero, Juan C ^a   Soto, Juan ^a  

^a UNIVERSITY OF MÁLAGA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; DEHYDROGENATION; ISOMERIZATION; MOLECULAR STRUCTURE; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; PYROLYSIS; REACTION KINETICS; SURFACE CHEMISTRY;

COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELD (CAS-SCF) METHOD; ETHYL AZIDE; ETHYLNITRENE; SECOND-ORDER MULTIREFERENCE PERTURBATION THEORY; THERMOLYSIS; ZERO-POINT ENERGY (ZPE);

NITROGEN COMPOUNDS;

EID: 0034246254     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.482043     Document Type: Article

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49. See EPAPS Document No. E-JCPSA6-113-307030 for one figure and ten tables. Discussion of the consistency of the active space used in the first reaction step is addressed in Figure S1 and Table S10. Tables S1-S9 contain geometric and frequency information. This document may be retrieved via the EPAPS homepage (http://www.aip.org/pubservs/ epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.