Analytic potential energy surfaces and their couplings for the electronically nonadiabatic chemical processes Na(3p)+H2→Na(3s)+H2 and Na(3p)+H2→NaH+H

1999 ◽  
Vol 110 (9) ◽  
pp. 4315-4337 ◽  
Author(s):  
Michael D. Hack ◽  
Donald G. Truhlar
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Chemical Processes ◽  
Energy Surfaces ◽  
Analytic Potential

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.

Accurate ab initio potential energy computations for the H4 system: Tests of some analytic potential energy surfaces

1991 ◽  
Vol 95 (6) ◽  
pp. 4331-4342 ◽  
Author(s):  
Arnold I. Boothroyd ◽  
John E. Dove ◽  
William J. Keogh ◽  
Peter G. Martin ◽  
Michael R. Peterson
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Energy Surfaces ◽  
Analytic Potential

Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces: A Molecular Orbital Perspective

2019 ◽  
Author(s):  
Ishita Bhattacharjee ◽  
Debashree Ghosh ◽  
Ankan Paul
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Molecular Orbital ◽  
High Spin ◽  
Potential Energy Surfaces ◽  
Valence Bond ◽  
Deep Minimum ◽  
State Potential ◽  
Energy Surfaces ◽  
Mo Theory

The question of quadruple bonding in C<sub>2</sub> has emerged as a hot button issue, with opinions sharply divided between the practitioners of Valence Bond (VB) and Molecular Orbital (MO) theory. Here, we have systematically studied the Potential Energy Curves (PECs) of low lying high spin sigma states of C<sub>2</sub>, N<sub>2</sub> and Be<sub>2</sub> and HC≡CH using several MO based techniques such as CASSCF, RASSCF and MRCI. The analyses of the PECs for the<sup> 2S+1</sup>Σ<sub>g/u</sub> (with 2S+1=1,3,5,7,9) states of C<sub>2</sub> and comparisons with those of relevant dimers and the respective wavefunctions were conducted. We contend that unlike in the case of N<sub>2</sub> and HC≡CH, the presence of a deep minimum in the <sup>7</sup>Σ state of C<sub>2</sub> and CN<sup>+</sup> suggest a latent quadruple bonding nature in these two dimers. Hence, we have struck a reconciliatory note between the MO and VB approaches. The evidence provided by us can be experimentally verified, thus providing the window so that the narrative can move beyond theoretical conjectures.

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