价键理论的不变式方法的新算法吴玮，莫亦荣，张乾二（厦门大学化学系，厦门，361005）关键词价键理论，群论，不变式近年来，我们提出了闭壳层的价键（Vb）计算的不变式（或称正行列式）方法［1，2］.将置换群Sn对Vb结构的对称子群Q进行陪集分解。每一个...Based on Ryser permanent expansion method, a new algorithm For the so-called permanent approach to valence bond theory is presented.With the new algorithm, Hamiltonian and overlap matrice elements are calculated directly, rather than by the“sequential”Laplace expansion method used in our previous work.The algorithm will be more easily implemented than that based on Laplace expansion method.国家自然科学基金;攀登计划资
