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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3776

Title: The mechanism of the reaction CH+N2 -> HCN+N
Authors: Martin, Jan M. L.
Taylor, Peter R.
Issue Date: 1993
Publisher: ELSEVIER SCIENCE BV
Citation: CHEMICAL PHYSICS LETTERS, 209(1-2). p. 143-150
Abstract: The lowest doublet and quartet reaction surfaces of the title reaction have been studied using complete active space SCF, multireference CI, and augmented coupled cluster (CCSD (T) ) methods. Several additional intermediates and transition states have been found beyond those considered in previous work. It is found that not one but three intersystem crossings are present along one suggested ''reaction coordinate'', which also has a high barrier to reaction. It therefore seems possible that the reaction mechanism is different from what has been previously been suggested. At the highest level of theory, the reaction enthalpy at absolute zero is found to be + 3.1 kcal/mol, in excellent agreement with experiment.
Notes: NASA,AMES RES CTR,MOFFETT FIELD,CA 94035. ELORET INST,PALO ALTO,CA 94303. LIMBURGS UNIV CTR,DEPT SBG,B-3590 DIEPENBEEK,BELGIUM. UNIV INSTELLING ANTWERP,DEPT CHEM,INST MAT SCI,B-2610 WILRIJK,BELGIUM.
URI: http://hdl.handle.net/1942/3776
DOI: 10.1016/0009-2614(93)87215-O
ISI #: A1993LH24600024
ISSN: 0009-2614
Type: Journal Contribution
Appears in Collections: Research publications

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