Ab initio characterization of low-lying triplet state potential-energy surfaces and vibrational frequencies in the Wulf band of ozone

2001 ◽  
Vol 115 (22) ◽  
pp. 10404 ◽  
Author(s):  
Daiqian Xie ◽  
Hua Guo ◽  
Kirk A. Peterson
Keyword(s):  
Potential Energy ◽  
Triplet State ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Vibrational Frequencies ◽  
State Potential ◽  
Energy Surfaces

Abinitio SCF-MO calculations of features of the lowest triplet state potential surfaces of several tetraatomic carbonyl compounds

1982 ◽  
Vol 60 (2) ◽  
pp. 100-105 ◽  
Author(s):  
A. Kapur ◽  
R. P. Steer ◽  
P. G. Mezey
Keyword(s):  
Potential Energy ◽  
Triplet State ◽  
Carbonyl Compounds ◽  
Potential Energy Surfaces ◽  
Vibrational Frequencies ◽  
Mo Calculations ◽  
Potential Surfaces ◽  
Out Of Plane ◽  
State Potential ◽  
Energy Surfaces

Non-empirical SCF-MO calculations have been carried out for a series of tetraatomic carbonyl compounds. Portions of the ground singlet and first triplet state potential energy surfaces, in particular those along the out-of-plane bending coordinates, have been determined. Estimates of the first triplet state out-of-plane vibrational frequencies have been calculated.

scholarly journals Benchmark ab initio and dynamical characterization of the stationary points of reactive atom + alkane and SN2 potential energy surfaces

2020 ◽  
Vol 22 (8) ◽  
pp. 4298-4312 ◽  
Author(s):  
Gábor Czakó ◽  
Tibor Győri ◽  
Balázs Olasz ◽  
Dóra Papp ◽  
István Szabó ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Stationary Points ◽  
Ion Molecule Reactions ◽  
Energy Surfaces ◽  
Reactive Atom

We review composite ab initio and dynamical methods and their applications to characterize stationary points of atom/ion + molecule reactions.

scholarly journals A benchmark ab initio study of the complex potential energy surfaces of the OH− + CH3CH2Y [Y = F, Cl, Br, I] reactions

2021 ◽  
Author(s):  
Domonkos Attila Tasi ◽  
Csenge Tokaji ◽  
Gabor Czako
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Complex Potential ◽  
Potential Energy Surfaces ◽  
Ab Initio Study ◽  
Explicitly Correlated ◽  
High Level ◽  
Energy Surfaces

We provide the first benchmark characterization of the OH− + CH3CH2Y [Y = F, Cl, Br, I] reactions utilizing the high-level explicitly-correlated CCSD(T)-F12b method with the aug-cc-pVnZ [n = 2(D),...

scholarly journals Diagonal Born-Oppenheimer Corrections to the Ground Electronic State Potential Energy Surfaces of Ozone: Improvement of Ab Initio Vibrational Band Centers for the 16O3, 17O3 and 18O3 Isotopologues

2020 ◽  
Author(s):  
Attila Tajti ◽  
Péter Szalay ◽  
Roman V. Kochanov ◽  
Vladimir G. Tyuterev
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Vibrational States ◽  
Theoretical Predictions ◽  
Order Of Magnitude ◽  
State Potential ◽  
Effective Models ◽  
Energy Surfaces ◽  
Mass Dependent

<div>Mass-dependent diagonal Born-Oppenheimer corrections (DBOC) to the ab initio electronic ground state potential energy surface for tseveral isotopologues of the ozone molecule are reported for the first time. The comparison with experimental band centers shows a significant improvement of the accuracy with respect to the best Born-Oppenheimer (BO) ab initio calculations reducing the total root-mean-squares (calculated - observed) deviations by about factor of two. For the set of 16O3 vibrations up to five bending and four stretching quanta, the mean (calculated - observed) deviations drop down from 0.7 cm-1 (BO) to about 0.1 cm-1, with the most pronounced improvement seen for bending states and for mixed bend-stretch polyads. In case of bending band centers directly observed under high spectral resolutions, the errors are reduced by more than order of magnitude from observed levels, approaching nearly experimental accuracy. New sets of ab initio vibrational states can be used for improving spectroscopic effective models for analyses of observed high-resolution spectra, particularly in cases of accidental resonances with ,,dark'' states requiring accurate theoretical predictions.</div>

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