Spectroscopy of ozone at the dissociation threshold: Quantum calculations of bound and resonance states on a new global potential energy surface

2001 ◽  
Vol 3 (10) ◽  
pp. 1795-1798 ◽  
Author(s):  
Rüdiger Siebert ◽  
Reinhard Schinke ◽  
Martina Bittererová
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Quantum Calculations ◽  
Resonance States ◽  
Dissociation Threshold

The vibrational energies of ozone up to the dissociation threshold: Dynamics calculations on an accurate potential energy surface

2002 ◽  
Vol 116 (22) ◽  
pp. 9749-9767 ◽  
Author(s):  
Rüdiger Siebert ◽  
Paul Fleurat-Lessard ◽  
Reinhard Schinke ◽  
Martina Bittererová ◽  
S. C. Farantos
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Threshold Dynamics ◽  
Dissociation Threshold ◽  
Vibrational Energies

REACTIVE RESONANCE AND FORMATION MECHANISM STUDIES OF THE H + NO → N + OH OR O + NH REACTION

2006 ◽  
Vol 05 (01) ◽  
pp. 43-50
Author(s):  
QIANG WANG ◽  
ZHENGTING CAI ◽  
DACHENG FENG
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Formation Mechanism ◽  
Energy Surface ◽  
Resonance State ◽  
Basis Set ◽  
Resonance States

The partial potential energy surface (PPES) of H + NO → N + OH or O + NH of 3A″ symmetry is first constructed using QCISD (T) method with 6-311++g** basis set, and then we speculate the existence of the scattering resonance states of these reactions. Finally, we estimate that the lifetime of scattering resonance state is about 1.5 ps, which is in agreement with Schatz's conclusion (~1.2 ps ). The scattering resonance states of the two reactions belong to the Feshbach type. The results are consistent with the probabilities calculations reported in the literatures.

HCl–H2O dimer: an accurate full-dimensional potential energy surface and fully coupled quantum calculations of intra- and intermolecular vibrational states and frequency shifts

2021 ◽  
Vol 23 (12) ◽  
pp. 7101-7114
Author(s):  
Yang Liu ◽  
Jun Li ◽  
Peter M. Felker ◽  
Zlatko Bačić
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Quantum Calculations ◽  
Vibrational States ◽  
Frequency Shifts ◽  
Fully Coupled

The present work reports a new full-dimensional potential energy surface (PES) of the HCl–H2O dimer, and the first fully coupled 9D quantum calculations of the intra- and intermolecular vibrational states of the complex, utilizing this PES.

PARTIAL POTENTIAL ENERGY SURFACE AND ITS APPLICATIONS IN REACTIVE RESONANCES

2004 ◽  
Vol 03 (04) ◽  
pp. 543-553 ◽  
Author(s):  
XIAOMIN SUN ◽  
HUAYANG WANG ◽  
ZHENGTING CAI ◽  
DACHENG FENG ◽  
WENSHENG BIAN
Keyword(s):  
Reaction Mechanism ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Chemical Method ◽  
Energy Surface ◽  
Quantum Chemical Method ◽  
Resonance States

The conception of partial potential energy surface (PPES) is presented in this paper. PPES can be abstracted from complete potential energy surface (CPES), therefore, it can be constructed with ab initio quantum chemical method. For the systems of H + H 2→ H 2+ H , I + HI → IH + I and I -+ HI → IH + I -, the construction and applications of PPES are proposed as typical examples. It can be seen that the applications of PPES demonstrate remarkable virtues in the analysis of reaction mechanism and the formation of scattering resonance states.

A new global potential energy surface of the SH2+(X4A′′) system and quantum calculations for the S+ + H2(v = 0–3, j = 0) reaction

2021 ◽  
Author(s):  
Ziliang Zhu ◽  
Aijie Zhang ◽  
Di He ◽  
Wentao Li
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ground State ◽  
Energy Surface ◽  
Invariant Polynomial ◽  
Quantum Calculations ◽  
Neural Network Method ◽  
Polynomial Neural Network ◽  
Network Method

A new global potential energy surface (PES) for the ground state of the SH2+(X4A′′) system is constructed using a permutation invariant polynomial neural network method.

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