几何构型 meaning in English
geometric configuration
geometrical configuration
Examples
- Possible geometrical structures and relative stability of semiconductor microclusters ganpn ( n = 1 - 5 ) are studied by using density functional calculations with generalized gradient approximation ( b3lyp ) . for the most stable isomers of ganpn ( n = 1 - 4 ) clusters , the electronic structures , vibrational properties , dipole moments , polarizability and ionization potential are analyzed using hf , mp2 , cisd and b3lyp methods with different basis sets
用梯度修正的密度泛函方法( b3lyp 6 - 31g )优化了ga _ np _ n ( n = 1 - 5 )团簇的可能几何构型，计算了各稳定构型的的振动光谱，并用不同方法( hf 、 mp2 、 cisd等)研究了各稳定构型的电子结构、电离势、偶极矩和极化率等性质。