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Transition structures and energy barriers of pericyclic reactions in the CASSCF approach
Author(s) -
Janoschek Rudolf,
Kalcher Josef
Publication year - 1990
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560380507
Subject(s) - pericyclic reaction , ab initio , computational chemistry , stationary point , chemistry , harmonic , ab initio quantum chemistry methods , atomic physics , physics , quantum mechanics , mathematics , molecule , mathematical analysis
Five energy hypersurfaces of the most examined pericyclic reactions have been investigated by using ab initio SCF , CASSCF , and the semiempirical AM 1 methods. The systems are H 4 , H 6 , C 3 H 6 , C 4 H 4 , and C 3 OH 4 . Stationary points and their sets of harmonic vibrational frequencies have been calculated by means of analytical gradient techniques in the frameworks of the respective approaches. ZPE corrected energy barriers are based on single‐point calculations including dynamical correlation corrections by CAS ‐ CI ( SD )+ DC , CASCEPA , or MP 2.