Second-order Maller-Plesset （MP2） and density functional theory （DFT） calculations have been carried out in order to inves- tigate the structures and properties of dihydrogen-bonded CaH2...HY （Y = CH3, C2H3, C2H,...Second-order Maller-Plesset （MP2） and density functional theory （DFT） calculations have been carried out in order to inves- tigate the structures and properties of dihydrogen-bonded CaH2...HY （Y = CH3, C2H3, C2H, CN, and NC） complexes. Our cal- culations revealed two possible structures for Call2 in CaH2..,HY complexes： linear （I） and bent （II）. The bond lengths, interac- tion energies, and strengths for H...H interactions obtained by both MP2 and B3LYP methods are quite close to each other. It was found that the interaction energy decreases with increasing electron density at the Ca-H bond critical point. At- om-in-molecule （AIM） results show that for all of Ca-H...H-Y interactions considered here, the Laplacian of the electron densi- ty at the H--.H bond critical point is positive, indicating the electrostatic nature of these Ca-H...H-Y dihydrogen bonded systems.展开更多
如何正确判读果岭How to get the Correct Read
判读果岭最大的因素就是要看清果岭的坡度。当然果岭速度也是重要的因素,但我们首先还是关注果岭的坡度。
Aim Point速读果岭法能够让你通过双脚来感知和判断果岭的坡度大小。通过Aim Po...如何正确判读果岭How to get the Correct Read
判读果岭最大的因素就是要看清果岭的坡度。当然果岭速度也是重要的因素,但我们首先还是关注果岭的坡度。
Aim Point速读果岭法能够让你通过双脚来感知和判断果岭的坡度大小。通过Aim Point认证教练的指导,学员在15分钟内便可以学会如何精准地辨别果岭坡度的差异。如果不能精确的感知果岭坡度，你就只能通过猜测来估算坡度会如何影响球的滚动线路。展开更多
基金supported by the National Natural Science Foundation of China (20973076,20703021)the Basic Science Research Funding of Jilin University
文摘Second-order Maller-Plesset （MP2） and density functional theory （DFT） calculations have been carried out in order to inves- tigate the structures and properties of dihydrogen-bonded CaH2...HY （Y = CH3, C2H3, C2H, CN, and NC） complexes. Our cal- culations revealed two possible structures for Call2 in CaH2..,HY complexes： linear （I） and bent （II）. The bond lengths, interac- tion energies, and strengths for H...H interactions obtained by both MP2 and B3LYP methods are quite close to each other. It was found that the interaction energy decreases with increasing electron density at the Ca-H bond critical point. At- om-in-molecule （AIM） results show that for all of Ca-H...H-Y interactions considered here, the Laplacian of the electron densi- ty at the H--.H bond critical point is positive, indicating the electrostatic nature of these Ca-H...H-Y dihydrogen bonded systems.
文摘如何正确判读果岭How to get the Correct Read
判读果岭最大的因素就是要看清果岭的坡度。当然果岭速度也是重要的因素,但我们首先还是关注果岭的坡度。
Aim Point速读果岭法能够让你通过双脚来感知和判断果岭的坡度大小。通过Aim Point认证教练的指导,学员在15分钟内便可以学会如何精准地辨别果岭坡度的差异。如果不能精确的感知果岭坡度，你就只能通过猜测来估算坡度会如何影响球的滚动线路。
