TY - JOUR
T1 - Complete active space valence bond (CASVB) method and its application to chemical reactions
AU - Nakano, Haruyuki
AU - Sorakubo, Kazushi
AU - Nakayama, Kenichi
AU - Hirao, Kimihiko
N1 - Funding Information:
The present research is supported in part by a Grant-in-Aid for Scientific Research on Priority Areas “Molecular Physical Chemistry” from the Ministry of Education, Culture, and Sports, Science and Technology of Japan. One of the authors (HN) acknowledges a Grant-in-Aid for Scientific Research from the Japan Society for the Promotion of Science. The CASSCF and CASVB wave functions were obtained by a modified version of HONDO98 (Ref. 19 ). The orbital contour maps were plotted using a PLTORB program in GAMESS (Ref. 20 ).
PY - 2002
Y1 - 2002
N2 - The complete active space valence bond (CASVB) method is an approach for interpreting complete active space self-consistent field (CASSCF) wave functions by means of valence bond resonance structures built on atom-like localized orbitals. The transformation from CASSCF to CASVB wave functions does not change the variational space, and thus it is done without loss of information on the total energy and wave function. In the present article, some applications of the CASVB method to chemical reactions are reviewed following a brief introduction to this method: unimolecular dissociation reaction of formaldehyde, H2CO → H2+CO, and hydrogen exchange reactions, H2+X → H+HX (X=F, Cl, Br, and I).
AB - The complete active space valence bond (CASVB) method is an approach for interpreting complete active space self-consistent field (CASSCF) wave functions by means of valence bond resonance structures built on atom-like localized orbitals. The transformation from CASSCF to CASVB wave functions does not change the variational space, and thus it is done without loss of information on the total energy and wave function. In the present article, some applications of the CASVB method to chemical reactions are reviewed following a brief introduction to this method: unimolecular dissociation reaction of formaldehyde, H2CO → H2+CO, and hydrogen exchange reactions, H2+X → H+HX (X=F, Cl, Br, and I).
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M3 - Review article
AN - SCOPUS:0036921810
SN - 1380-7323
VL - 10
SP - 55
EP - 77
JO - Theoretical and Computational Chemistry
JF - Theoretical and Computational Chemistry
ER -