TY - JOUR
T1 - Comparison of multireference configuration interaction potential energy surfaces for H + O2 → HO2
T2 - The effect of internal contraction
AU - Harding, Lawrence B.
AU - Klippenstein, Stephen J.
AU - Lischka, Hans
AU - Shepard, Ron
N1 - Funding Information:
This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, under Contract Numbers DE-AC02-06CH11357. HL was also supported by the National Science Foundation under Project No. CHE-1213263 and by the Robert A.Welch Foundation under Grant No. D-0005.
PY - 2014/2
Y1 - 2014/2
N2 - A comparison is presented of uncontracted multireference singles and doubles configuration interaction (MRCI) and internally contracted MRCI potential energy surfaces for the reaction H(2S)+ O2 (3Σ g-) → HO2 (2A″). It is found that internal contraction leads to significant differences in the reaction kinetics relative to the uncontracted calculations.
AB - A comparison is presented of uncontracted multireference singles and doubles configuration interaction (MRCI) and internally contracted MRCI potential energy surfaces for the reaction H(2S)+ O2 (3Σ g-) → HO2 (2A″). It is found that internal contraction leads to significant differences in the reaction kinetics relative to the uncontracted calculations.
KW - Internal contraction
KW - Mrci
UR - http://www.scopus.com/inward/record.url?scp=84897629814&partnerID=8YFLogxK
U2 - 10.1007/s00214-013-1429-6
DO - 10.1007/s00214-013-1429-6
M3 - Article
AN - SCOPUS:84897629814
VL - 133
SP - 1
EP - 7
JO - Theoretical Chemistry Accounts
JF - Theoretical Chemistry Accounts
SN - 1432-881X
IS - 2
M1 - 1429
ER -