摘要
本文提出一个适用于计算分子生成热的CNDO改进方法,该方法在计算核实Hamilton矩阵元中明确考虑了轨道基的正交化。在计算中将 s,p 轨道分开处理。同时,重新进行了参数化,并将计算的分子生成热与实验结果作了比较。
A new semiempirical SCF-MO method(CNDO/E)for heat of formation at theCNDO level of approximation was developed.The method takes an explicit account of theorthogonality of the basis sets in the calculation of core-Hamiltonian elements,and the sand p orbitals are treated separately.Using a nonlinear-squrares optimization technique,numerical values of the parameters were determined for the elements H,C,O.The re-sults obtained for heat of formation were compared with the experimental datd.
出处
《计算机与应用化学》
CAS
CSCD
1991年第1期1-6,共6页
Computers and Applied Chemistry
