Potential energy surfaces of supercooled water: Intrabasin and interbasin structures explored by quenching, normal mode excitation, and basin hopping

2000 ◽  
Vol 113 (24) ◽  
pp. 11202-11211 ◽  
Author(s):  
Hideki Tanaka
Keyword(s):  
Potential Energy ◽  
Normal Mode ◽  
Potential Energy Surfaces ◽  
Supercooled Water ◽  
Mode Excitation ◽  
Basin Hopping ◽  
Energy Surfaces

Vibrationally Averaged Potential Energy Surfaces and Microwave Spectra for Isotopic Ne-CO2 Complexes

2014 ◽  
Vol 670-671 ◽  
pp. 235-239
Author(s):  
Rong Chen ◽  
Xiao Ling Luo
Keyword(s):  
Potential Energy ◽  
Normal Mode ◽  
Potential Energy Surfaces ◽  
Energy Levels ◽  
Chem Phys ◽  
Lanczos Algorithm ◽  
Potential Surfaces ◽  
Microwave Spectra ◽  
Stretching Vibration ◽  
Energy Surfaces

Averaged potential energy surfaces for isotopic Ne–CO2complexes (20Ne–18O13C16O,20Ne–17O12C16O and22Ne–17O12C16O) are presented. According to the latestab initiopotential of20Ne–12C16O2(R. Chen, H. Zhu, D. Q. Xie, J. Chem. Phys, 133, 2010, 104302,) which incorporates its dependence on theQ3normal mode for the antisymmetric stretching vibration of the CO2molecule, we obtain the averaged potentials for20Ne–18O13C16O,20Ne–17O12C16O and22Ne–17O12C16O complexes by integrating the potential energy surface overQ3normal mode. Each averaged potential surfaces are found to have a T-shaped global minimum and two equivalent linear local minima. The radial DVR/angular FBR method and the Lanczos algorithm are applied to calculate the rovibrational energy levels. Comparison with the available experimental values showed an overall excellent agreement for all spectroscopic parameters and the microwave spectra.

VIBRATIONALLY AVERAGED POTENTIAL ENERGY SURFACES AND PREDICTED INFRARED SPECTRA OF THE He–18O13C18O AND He–16O13C16O COMPLEXES

2008 ◽  
Vol 07 (04) ◽  
pp. 707-717 ◽  
Author(s):  
YALI CUI ◽  
HONG RAN ◽  
DAIQIAN XIE
Keyword(s):  
Potential Energy ◽  
Normal Mode ◽  
Potential Energy Surfaces ◽  
Energy Levels ◽  
Finite Basis ◽  
Lanczos Algorithm ◽  
Stretching Vibration ◽  
Representation Method ◽  
Energy Surfaces ◽  
Variable Representation

Vibrationally averaged potential energy surfaces for isotopic He–CO 2 complexes ( He –18 O 13 C 18 O and He –16 O 13 C 16 O ) are presented. Based on the latest ab initio potential of He –16 O 12 C 16 O (Ran H, Xie D, J Chem Phys128:124323, 2008.) including the Q3 normal mode for the v3 antisymmetric stretching vibration of the CO 2 molecule, the averaged potentials for both He –18 O 13 C 18 O and He –16 O 13 C 16 O are obtained by integrating the potential energy surfaces over the Q3 normal mode. The averaged potentials have T-shaped global minima and two equivalent linear local minima. The radial discrete variable representation/angular finite basis representation method and Lanczos algorithm are employed to calculate the related rovibrational energy levels. The calculated band origin shifts of He –18 O 13 C 18 O and He –16 O 13 C 16 O are 0.1066 and 0.0914 cm-1, respectively, which agree very well with the observed values of 0.1123 and 0.0929 cm-1. The calculated rovibrational transitions of He –18 O 13 C 18 O and He –16 O 13 C 16 O are also in very good agreement with the available experimental spectra.

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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