搜索结果: 1-2 共查到“化学物理学 Ab-initio”相关记录2条 . 查询时间(0.031 秒)
A transferable ab-initio based force field for aqueous ions
transferable ab-initio force field aqueous ions Chemical Physics
2012/4/20
We present a new polarizable force field for aqueous ions (Li+, Na+, K+, Rb+, Cs+, Mg2+, Ca2+, Sr2+ and Cl-) derived from condensed phase ab-initio calculations. We use Maximally Localized Wannier Fun...
Ab initio Study of Hyperconjugative Effect on Electronic Wavefunctions of 2-chloroethanol
Ab initio Hydrogen bond Natural bond orbital Hyperconjugative effect Momentum distribution
2012/4/5
The electronic structure of five conformers of 2-chloroethanol was studied by ab initio cal-culations at B3LYP and MP2 levels of theory with aug-cc-pVTZ basis set. The existing hydrogen bond and hyper...