Bissonnette C, Chuaqui CE, Crowell KG, Le Roy RJ, Wheatley RJ, Meath WJ (1996) A reliable new potential energy surface for H 2 -Ar. J Chem Phys 105:2639–2653Bissonnette C, Chuaqui CE, Crowell KG, Le Roy RJ, Wheatley RJ, Meath WJ. A reliable new potential energy surface for H2...
A new potential energy surface for the ground state of the LiH2+ system and dynamic studies on LiH+(X2+) + H(2S) Li+(1S) + H2(X1+g)DongM.W.D.ChenRSC ADVANCES
We constructed a new global potential energy surface (PES) for the electronic ground state (A') of H2S based on 21,300 accurate ab initio energy points over a large configuration space. The ab initio energies are obtained from multireference configuration interaction calculations with a ...
dynamics study on the S(1D) + H2(X1Σg+) reaction Jiuchuang Yuan, Di He & Maodu Chen We constructed a new global potential energy surface (PES) for the electronic ground state (1A′) of H2S based on 21,300 accurate ab initio energy points over a large configuration space...
A new potential energy surface for the ground state of the LiH2+ system and dynamic studies on LiH+(X2+) + H(2S) Li+(1S) + H2(X1+g)The dynamic properties of the title reaction calculated by classical and quantum methods ... M Dong,W Li,D He,... - 《Rsc Advances》 被引量:...
We have carried out multireference configuration interaction calculations with a large basis set for the H[sub 2]Br system at 104 geometries preselected for convenient use in fitting an analytic potential energy surface for the reactions H + HBr [yields] H[sub 2]Br and H + H[prime]Br [yie...
Process for applying a catalyst layer (4) composed of noble metals and/or noble-metal compounds to a ceramic support (1), in which a foil (2) made of an Ag/Ti alloy is first placed on the surface of the support (1) and this is fused in v... JD Fridez,G Gerharz - US 被引量...
The surface of Co-Al-Mo-Nb alloy after 75 h of oxidation consists of three types of the oxide layer. The products of oxidation marked by point nos. 1–2 are oxides observed in the previous part of experiment. In this case, the oxide layer spallation and decrease in the specimen mass ...
Wave power has lagged behind solar and wind, but it has perhaps the greatest potential. This week we talk about wave energy with C-Power CEO Reenst Lesemann and Bill Schmitz, president of Northwest Power. Our other guests include NXP CTO Lars Reger and G
Furthermore, the energy of steric field in CoMFA is usually expressed by the Lenard–Jones potential function (Cramer et al., 1988). The energy drastically changes near the van der Waals surface due to the nature of the function. Hence, more careful considerations such as the rotational or ...