Comparative Study of Li, Na, and K Adsorptions on Graphite by Using ab Initio Method

Langmuir ◽  
2004 ◽  
Vol 20 (24) ◽  
pp. 10751-10755 ◽  
Author(s):  
Z. H. Zhu ◽  
G. Q. Lu
Keyword(s):  
Comparative Study ◽  
Ab Initio ◽  
Ab Initio Method

Unimolecular Pyrolysis Mechanism of Thiophene and Furan: An Ab Initio Comparative Study

2021 ◽  
Author(s):  
Tianshuang Li ◽  
Jie Li ◽  
Hongliang Zhang ◽  
Jingkun Wang ◽  
Jin Xiao
Keyword(s):  
Comparative Study ◽  
Ab Initio ◽  
Pyrolysis Mechanism

Calculating Fundamental Vibrational Frequencies of Rutile by Combining Ab Initio Method with GF Matrix Method

1994 ◽  
Vol 05 (02) ◽  
pp. 299-301
Author(s):  
Lin Libin ◽  
Zheng Xiangyin
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Matrix Method ◽  
Cluster Model ◽  
Normal Modes ◽  
Vibrational Frequencies ◽  
Ab Initio Method ◽  
Environment Factor ◽  
Factor Α ◽  
Good Agreement

Based on cluster model, we have calculated the fundamental vibrational frequencies of rutile by combining ab initio method and Wilson’s GF-matrix method. In the calculation, we have introduced the concept of environment factor α to correct the force field of the cluster model. The results of calculation are in good agreement to the experimental data and the normal modes give us clear physical picture of the crystal vibration.

Study on IR Spectral Parameters of NO by Ab Initio Method

2021 ◽  
Vol 41 (2) ◽  
pp. 0230001
Author(s):  
杨全顺 Yang Quanshun ◽  
江涛 Jiang Tao ◽  
李辉 Li Hui ◽  
高铁锁 Gao Tiesuo
Keyword(s):  
Ab Initio ◽  
Ab Initio Method ◽  
Spectral Parameters

STUDIES ON NUCLEOPHILIC SUBSTITUTION REACTIONS AT CARBON (SN2(C)) AND SILICON (SN2(Si)) IN TERMS OF AB INITIO, POTENTIAL, ACTING ON AN ELECTRON IN A MOLECULE AND MOLECULAR FACE THEORY

2009 ◽  
Vol 08 (supp01) ◽  
pp. 983-1001 ◽  
Author(s):  
YAN-LI DING ◽  
LI-DONG GONG ◽  
DONG-XIA ZHAO ◽  
MING-BO ZHANG ◽  
ZHONG-ZHI YANG
Keyword(s):  
Ab Initio ◽  
Nucleophilic Substitution ◽  
Gas Phase ◽  
Chemical Bond ◽  
Energy Transition ◽  
High Energy ◽  
Ab Initio Method ◽  
Substitution Reactions ◽  
Nucleophilic Substitution Reactions ◽  
High Energy Transition

The gas-phase identity bimolecular nucleophilic substitution reactions, Cl- + CH3 Cl → ClCH3 + Cl- and Cl- + SiH3Cl → ClSiH3 + Cl- , are investigated in terms of the ab initio method, potential acting on an electron in a molecule (PAEM) and molecular face (MF) theory. The computations have been performed at the CCSD(T)/aug-cc-pVTZ//MP2/6-311+G(3df,3pd) and CISD/aug-cc-pVDZ level. Based on the ab initio calculation, according to the PAEM theory, the strength of a chemical bond during forming or rupturing may be characterized by the D pb , which is a new physical quantity relating to the barrier height of the PAEM along a chemical bond. According to the MF theory, the interesting pictures of electron transfer and interpolarization effect between the reactants are clearly demonstrated to provide visualized spatial changing features of the MF for the title reactions along the IRC routes. The reason why [ Cl⋯CH3⋯Cl]- is a high-energy transition state is also analyzed in comparison with the stable low-energy intermediate [ Cl⋯SiH3⋯Cl]- .

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