Two-dimensional, fully numerical molecular calculations: VIII. Electric field gradients of diatomic hydrides LiH-ClH at the HFS level
Two-dimensional, fully numerical molecular calculations: VIII. Electric field gradients of diatomic hydrides LiH-ClH at the HFS level
复制标题
二维、全数值分子计算：VIII。
DOI：
10.1080/00268978500101601
复制
发表时间：
1985
影响因子：
1.7
通讯作者：
L. Laaksonen
中科院分区：
文献类型：
--
作者：
D. Sundholm;P. Pyykkö;L. Laaksonen
A method is presented for calculating the electric field gradient (EFG) at the nuclei in diatomic molecules from fully numerical wavefunctions. The method is tested on Hartree-Fock-Slater (HFS) wavefunctions. Benchmarks are given for LiH, BH, FH, NaH, AlH and ClH.
