摘要
用量子化学从头计算法（ab initio）计算高岭石内层氢原子和外层氢原子的位置，计算出的内层氢原子平衡位置为：氢氧键与ab平面的夹角为-19.4°，氢氧键长0.098 28nm;外层氢原子平衡位置为：氢氧键与ab平面的夹角为64.4°，氢氧键长0.101nm。
Ab initio hartree-fock calculations have been carried out on the clay mineral kaolinite Al-2Si-2O-9H-4 using STO-3G basis sets. The equi librium position of the inner hydrogen is predicted to be parallel to the (ab) p lane (forming an angle of -19.4°)with an O-H bond length of 0.098 28nm. The eq uilibrium position of the outer hydrogen is predicted to be parallel to the (ab) plane (forming an angle of 64.4°) with an O-H bond length of 0.101nm.
出处
《矿物学报》
CAS
CSCD
北大核心
2000年第4期353-355,共3页
Acta Mineralogica Sinica
基金
国家青年科学基金!(批准号:49061012)
