TY - BOOK ID - 77945208 TI - Modern electronic structure theory and applications in organic chemistry PY - 1997 SN - 9812839755 9789812839756 9810231687 9789810231682 PB - Singapore ; River Edge, N.J. : World Scientific, DB - UniCat KW - Physical organic chemistry. KW - Chemistry, Physical and theoretical. KW - Chemistry, Theoretical KW - Physical chemistry KW - Theoretical chemistry KW - Chemistry KW - Chemistry, Physical organic KW - Chemistry, Organic KW - Chemistry, Physical and theoretical UR - https://www.unicat.be/uniCat?func=search&query=sysid:77945208 AB - This volume focuses on the use of quantum theory to understand and explain experiments in organic chemistry. High level ab initio calculations, when properly performed, are useful in making quantitative distinctions between various possible interpretations of structures, reactions and spectra. Chemical reasoning based on simpler quantum models is, however, essential to enumerating the likely possibilities. The simpler models also often suggest the type of wave function likely to be involved in ground and excited states at various points along reaction paths. This preliminary understanding is n ER -