EXPLORING THREE DIMENSIONAL PROBLEMS IN ORTHOPAEDIC RESEARCH

探索骨科研究中的三维问题

• 批准号: 6220999
• 负责人: SUSANNAH P. FRITTON
• 金额: $ 0.13万
• 依托单位: MELLON PITTS CORPORATION (MPC CORP)
• 依托单位国家: 美国
• 财政年份: 1999
• 资助国家: 美国
• 起止时间: 1999-08-01 至 2000-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6220999
• 关键词: bacteria; biological products; biomedical resource; enzymes; microorganism; model design /development; parasitism; plants; virus

A starter grant is requested to gain familiarity with the use of Gaussian92. The eventual gaol is to perform high level ab initio calculations on porphyrins, hydroporphyrins, and their respective N-alkyl substituted compounds. All of these compounds suffer from singlet instability at semi-empirical and lowel level (RHF) ab initio theory levels. Consequently, incorrect geometries with alternating long short double bond length patterns are obtained. Higher level calculations (MP2) will result in correct geometries and better estimates of the electronic features of these compounds.

申请启动补助金是为了熟悉使用 高斯92. 最终的目标是执行高水平的从头算 卟啉、氢化卟啉及其各自的计算 N-烷基取代的化合物。 所有这些化合物都遭受 单重态不稳定性从头算 理论水平。 因此，不正确的几何形状与交替 得到长/短双键长度图案。 上级 计算（MP2）将导致正确的几何形状和更好的 这些化合物的电子特征的估计。