Geometric and electronic structures of silicon fluorides SiFn(n−4)− (N= 4 - 6) and potential energy surfaces for dissociation reactions SiF5− → SiF4 + F-and SiF62− → SiF5− + F-

2016 ◽  
Vol 116 (18) ◽  
pp. 1358-1361
Author(s):  
Vitaliy V. Koval ◽  
Ruslan M. Minyaev ◽  
Vladimir I. Minkin
Keyword(s):  
Potential Energy ◽  
Electronic Structures ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

Potential Energy Surfaces and Stability of O in Elemental and Compound Semiconductors

1992 ◽  
Vol 242 ◽  
Author(s):  
S. K. Estreicher ◽  
M. A. Roberson ◽  
C. H. Chu ◽  
J. Solinsky
Keyword(s):  
Potential Energy ◽  
Electronic Structures ◽  
Relative Stability ◽  
Potential Energy Surfaces ◽  
Compound Semiconductors ◽  
Energy Surfaces

ABSTRACTPotential energy surfaces and electronic structures of interstial oxygen (Oi) in cubic C, Si, AIP, SiC, and BN have been calculated. The equilibrium site is a bent-bridged bond. In compound semiconductors, Oi has a larger degree of bonding with the most electronegative of the host atoms (P, C, or N) than with the least electronegative one. In addition to the barrier for rotation of O, about the < 111 > axis, which does not involve breaking a bond, we calculated the barriers for migration between adjacent bond-centered sites. There are two such barriers in compound semiconductors. In order to estimate the relative stability of Oi in the various hosts, we calculated the energies involved in inserting O2 into the lattice and dissociating it into two isolated Oi's.

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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