华中师范大学学报（自然科学版）2001，Vol.35Issue(2)：191-195,5.
固态甘氨酸的电荷场微扰（CFP）和GIAO磁屏蔽计算
Charge Field Perturbation (CFP)- GIAO magnetic shielding calculations on glycine in solid state
摘要
Abstract
Ab inito calculation on glycine in crystal state is carried out. By employing the concept of supermolecule, and the pattern offered by Prof. Zhan Chang-guo, the NMR calculation results, especially the δ11 and δ22 component, are greatly improved. It is also found that the effect of environment (charge field) and electron correlation are still important factors to be considered in accurate magnetic shielding calculation.关键词
甘氨酸/化学位移/CFP理论/电子相关/超分子/基组分类
化学化工引用本文复制引用
陈喜,湛昌国,郑广,赵新筠,叶朝辉..固态甘氨酸的电荷场微扰（CFP）和GIAO磁屏蔽计算[J].华中师范大学学报（自然科学版）,2001,35(2):191-195,5.基金项目
Research supported by the Natural Science Foundation of China(29100037). （29100037）
