Applications of quantum mechanics in theoretical chemistry

摘要: Progress in the application of quantum mechanics to study electronic structure molecules has, until recently, been disappointing and slow. Many difficulties, both mathematical method numerical analysis, arise when there is a large number particles mechanical system. In this review different ways applying chemical problems are discussed. The accuracy expected attained by each illustrated, but applications individual not reviewed. coming computers has already produced great changes subject. particular, it now possible calculate highly accurate wave functions from first principles for range molecules. Direct calculations kind and, these, problem find suitable parameters which remain constant series can be used describe their properties. This intimately connected with interpreting chemically significant way. Quantum also applied setting up models simplify equations retain those features most related Finally, some objectives current research briefly wider significance subject its importance chemistry theories solid state nucleus