Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: Formaldehyde and the photodimerization of ethylene

Journal of Chemical Physics

Volumn 120, Issue 16, 2004, Pages 7330-7339

  Dallos, Michal ^a   Lischka, Hans ^a   Shepard, Ron ^b   Yarkony, David R ^c   Szalay, Péter G ^d  

^a UNIVERSITY OF VIENNA   (Austria)

^b ARGONNE NATIONAL LABORATORY   (United States)

^c JOHNS HOPKINS UNIVERSITY   (United States)

^d EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTER PROGRAMMING; DIMERIZATION; ENERGY TRANSFER; ETHYLENE; EXTRAPOLATION; FORMALDEHYDE; ITERATIVE METHODS; OPTIMIZATION;

COMPLETE ACTIVE-SPACE SELF-CONSISTENT FIELD (CASSCF); MINIMA ON THE CROSSING SEAM (MXS); MOLECULAR ORBITALS (MO); MULTIREFERENCE CONFIGURATION INTERACTION (MR-CI); PHOTODIMERIZATION;

MOLECULAR DYNAMICS;

EID: 2342640223     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1668631     Document Type: Article

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