Experimental and Theoretical Studies of Double Minima in the Potential-Energy Surfaces for HF-Elimination Reactions of SiFx(OH)y+with H2O (x= 1−3,y= 0−2) via Intramolecular H-Atom Transfer

1998 ◽  
Vol 102 (7) ◽  
pp. 1162-1169 ◽  
Author(s):  
A. E. Ketvirtis ◽  
V. I. Baranov ◽  
A. C. Hopkinson ◽  
D. K. Bohme
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Theoretical Studies ◽  
Atom Transfer ◽  
Elimination Reactions ◽  
Energy Surfaces ◽  
Experimental And Theoretical Studies

RECENT DEVELOPMENT IN THE STUDY OF SN2 REACTIONS AT HETEROATOMS AND ION PAIR SYSTEMS

2006 ◽  
Vol 05 (01) ◽  
pp. 121-140 ◽  
Author(s):  
YI REN ◽  
SAN-YAN CHU
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Ion Pair ◽  
Present Review ◽  
Theoretical Studies ◽  
Sn2 Reactions ◽  
Energy Relationships ◽  
Similarities And Differences ◽  
Energy Surfaces ◽  
Experimental And Theoretical Studies

Present review outlines the experimental and theoretical studies on the SN 2 reactions at heteroatoms ( N , O and S ) and ion pair systems in recent years, especially introduce research carried out at our group in detail. The similarities and differences between SN 2 at heteroatoms and at carbon are discussed. Some new structure–energy relationships were proposed. The accuracy of various theoretical schemes for calculating potential energy surfaces has been assessed.

Photodissociation of (CO)+2: Theoretical studies of ground 2Bu and excited 2Bg potential energy surfaces

1987 ◽  
Vol 87 (1) ◽  
pp. 392-410 ◽  
Author(s):  
John T. Blair ◽  
James C. Weisshaar ◽  
John E. Carpenter ◽  
Frank Weinhold
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Theoretical Studies ◽  
Energy Surfaces

Theoretical study of the structures, stabilities, and electronic properties of Na 2+ Xen (n = 1–6) clusters

2015 ◽  
Vol 93 (11) ◽  
pp. 1246-1251 ◽  
Author(s):  
Chedli Ghanmi ◽  
Mefteh Bouhalleb ◽  
Sameh Saidi ◽  
Hamid Berriche
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Theoretical Study ◽  
Potential Form ◽  
Spectroscopic Information ◽  
Ab Initio Approach ◽  
The Stability ◽  
Energy Surfaces ◽  
Experimental And Theoretical Studies ◽  
Analytic Potential

The structures and stabilities of [Formula: see text]Xen (n =1–6) clusters are investigated using an accurate ab initio approach and an analytic potential form for the Na+–Xe and Xe–Xe interactions. The potential energy surfaces of the [Formula: see text](X2[Formula: see text])–Xen (n = 1–6) clusters are performed for a fixed distance of [Formula: see text](X2[Formula: see text]) in its equilibrium distance. For n = 1, the potential energy surfaces have been computed for an extensive range of the remaining two Jacobi coordinates, R and γ. In addition, we have determined the potential energy surfaces of 15 isomers of [Formula: see text](X2[Formula: see text])–Xen (n = 1–6). The potential energy surfaces are used to extract spectroscopic information on the stability of the [Formula: see text](X2[Formula: see text])Xen (n = 1–6) clusters. For each n, the stability of the different isomers is examined by comparing their potential energy surfaces. We find that the most stable isomers are C∞v(11), D∞h(21), C2v(31), D2h(41), C3v(51), and D3h(61). To our knowledge, there are no experimental and theoretical studies on the collision between the [Formula: see text](X2[Formula: see text]) alkali dimer and the xenon atom.

Theoretical studies on the reaction kinetics of methyl crotonate with hydroxyl radical

2018 ◽  
Vol 2 (2) ◽  
pp. 392-402 ◽  
Author(s):  
Xueyao Zhou ◽  
Yitong Zhai ◽  
Lili Ye ◽  
Lidong Zhang
Keyword(s):  
Potential Energy ◽  
Hydroxyl Radical ◽  
Reaction Kinetics ◽  
Potential Energy Surfaces ◽  
Theoretical Studies ◽  
Energy Surfaces ◽  
Kinetics Of

The potential energy surfaces (PES) for the reactions of methyl crotonate (MC) with hydroxyl radical, including H-abstraction and OH-addition, were explored by the QCISD(T)/CBS//M062x/6-311++G(d,p) and CBS-QB3 methods, respectively.

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