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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...
Ab-initio study of the bandgap engineering of Al(1-x)Ga(x)N for optoelectronic applications
Ab-initio study of the bandgap engineering optoelectronic applications
2010/11/18
A theoretical study of Al1-xGaxN, based on full-potential linearized augmented plane wave method, is used to investigate the variations in the bandgap, optical properties and non-linear behavior of th...
ab initio Study of Electronic Structure and Magnetic
Properties of a Novel Two-Dimensional Copper(II)-Radical Complex
[Cu(NTTmPy)2(N3)2]n
organic magnet electronic structure
2007/8/15
2004Vol.41No.1pp.119-122DOI:
ab initio Study of Electronic Structure and Magnetic
Properties of a Novel Two-Dimensional Copper(II)-Radical Complex
[Cu(NTTmPy)2(N3)2]n
YAO Kai-Lun,...
Ab Initio Study of Half-Metallic Feature and Electronic Structure of A2FeMoO6 (A=Ba,Ca) Magnetic System
Electronic structure Half metallic Complex Perovskite
2010/9/29
We report several ab initio calculations performed over the A2FeMoO6 (A=Ba, Ca) double perovskite. Results show that it is an insulator for the spin up orientation and conductor for the other one. We ...
An ab initio study of the compressional behavior of forsterite
ab initio study the compressional behavior forsterite
2012/4/5
Abinitio calculations using the local density approximation and pseudo potentials were made on forsterite from 0 to 700 kbar. Our calculations are generally consistent with almost all the experimental...