Structures on the Singlet and Triplet O3H2 Potential Energy Surfaces: Implications for Photonucleation of Water in the Presence of Molecular Oxygen

1995 ◽  
Vol 99 (10) ◽  
pp. 3109-3113 ◽  
Author(s):  
Mark A. Vincent ◽  
Ian H. Hillier
Keyword(s):  
Potential Energy ◽  
Molecular Oxygen ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

Quantum mechanics of molecular oxygen clusters: rotovibrational dimer dynamics from realistic potential energy surfaces

2002 ◽  
Vol 4 (20) ◽  
pp. 4970-4978 ◽  
Author(s):  
Vincenzo Aquilanti ◽  
Estela Carmona-Novillo ◽  
Fernando Pirani
Keyword(s):  
Quantum Mechanics ◽  
Potential Energy ◽  
Molecular Oxygen ◽  
Potential Energy Surfaces ◽  
Realistic Potential ◽  
Energy Surfaces

Theoretical study of ground and excited state potential energy surfaces for the Ca + -H 2 complex

2000 ◽  
Vol 98 (7) ◽  
pp. 419-427 ◽  
Author(s):  
E. Czuchaj, M. Krosnicki, H. Stoll
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Theoretical Study ◽  
State Potential ◽  
Energy Surfaces

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.

Band origins for water up to 22 000 cm−1: A comparison of spectroscopically determined potential energy surfaces

1991 ◽  
Vol 150 (2) ◽  
pp. 597-609 ◽  
Author(s):  
John A. Fernley ◽  
Steven Miller ◽  
Jonathan Tennyson
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Energy Surfaces
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