GROUND-STATES OF MOLECULES .25. MINDO-3 - IMPROVED VERSION OF MINDO SEMIEMPIRICAL SCF-MO METHOD
GROUND-STATES OF MOLECULES .25. MINDO-3 - IMPROVED VERSION OF MINDO SEMIEMPIRICAL SCF-MO METHOD
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DOI：
10.1021/ja00839a001
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发表时间：
1975-01-01
影响因子：
15
通讯作者：
LO, DH
中科院分区：
文献类型：
--
作者：
BINGHAM, RC;DEWAR, MJS;LO, DH
The problems involved in attempts to develop quantitative treatments of organic chemistry are discussed. An im-proved version (MINDO/3) of the MINDO semiempirical SCF-MO treatment is described. Resultsobtained for a large number of molecules are summarized.The purpose of the work described in this series of papers has been todevelop a quantum mechanical treatment of molecular structure and reactivity simple enough, accurate enough, and reliable enough to serve as a practical chemical tool in areas at present inaccessible to experimental study. Typical examples are the properties of transient reaction in-termediates, transition states, and other species involved in the course of chemical reactions. We envisage the use of computers as the chemical instruments in a new kind of “experimental” technique to be used by chemists on the
