Calculation of Rotation–Vibration Energy Levels of the Water Molecule with Near-Experimental Accuracy Based on an ab Initio Potential Energy Surface

2013 ◽  
Vol 117 (39) ◽  
pp. 9633-9643 ◽  
Author(s):  
Oleg L. Polyansky ◽  
Roman I. Ovsyannikov ◽  
Aleksandra A. Kyuberis ◽  
Lorenzo Lodi ◽  
Jonathan Tennyson ◽  
...  
Keyword(s):  
Water Molecule ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Energy Levels ◽  
Vibration Energy ◽  
Experimental Accuracy

scholarly journals Six-dimensional potential energy surface and rotation-vibration energy levels of HNCO in the ground electronic state

2019 ◽  
Vol 84 (8) ◽  
pp. 845-859
Author(s):  
Mirjana Mladenovic
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Electronic State ◽  
Energy Surface ◽  
Energy Levels ◽  
Ground Electronic State ◽  
Vibration Energy ◽  
Projection Scheme ◽  
State Mixing

A six-dimensional potential energy surface based on CCSD(T)/cc--pCVQZ ab initio energy points was developed for HNCO in the 1A??ground electronic state and used to calculate rotation?vibration energy levels for J?5. The barrier to linearity was computed to be 1834 cm-1 for the angle HNC and 336 cm-1 for the angle NCO. The fundamental transitions were obtained for the main form and four isotopic variants of HNCO. The state mixing v3/2v6 was identified with the help of an adiabatic projection scheme.

scholarly journals Calculation of rotation-vibration energy levels of the ammonia molecule based on an ab initio potential energy surface

2016 ◽  
Vol 327 ◽  
pp. 21-30 ◽  
Author(s):  
Oleg L. Polyansky ◽  
Roman I. Ovsyannikov ◽  
Aleksandra A. Kyuberis ◽  
Lorenzo Lodi ◽  
Jonathan Tennyson ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Energy Levels ◽  
Ammonia Molecule ◽  
Vibration Energy

Vibration energy levels of the PH3, PH2D, and PHD2 molecules calculated from high order potential energy surface

2009 ◽  
Vol 130 (24) ◽  
pp. 244312 ◽  
Author(s):  
Andrei V. Nikitin ◽  
Filip Holka ◽  
Vladimir G. Tyuterev ◽  
Julien Fremont
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Energy Levels ◽  
High Order ◽  
Vibration Energy

scholarly journals Computational study of the rovibrational spectrum of H2O-HF

2021 ◽  
Author(s):  
Dominika VIGLASKA ◽  
Xiao-Gang Wang ◽  
Tucker CARRINGTON ◽  
David Tew
Keyword(s):  
Experimental Data ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Computational Study ◽  
Energy Levels ◽  
Dissociation Limit ◽  
Lanczos Algorithm ◽  
Vibrational States

In this paper we report rovibrational energy levels, transition frequencies, and intensities computed for H2O-HF using a new ab initio potential energy surface and compare with available experimental data. We use the rigid monomer approximation. A G4 symmetry-adapted Lanczos algorithm and an uncoupled product basis are employed. The rovibrational levels are computed up to J = 4. The new analytic 9-D potential is �t to 39771 counterpoise corrected CCSD(T)(F12*)/augcc- pVTZ energies and reduces to the sum of uncoupled H2O and HF potentials in the dissociation limit. On the new potential better agreement with experiment is obtained by re-assigning the R(1) transitions of two vibrational states.

How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface

2020 ◽  
Vol 22 (7) ◽  
pp. 4138-4143 ◽  
Author(s):  
Milan R. Milovanović ◽  
Jelena M. Živković ◽  
Dragan B. Ninković ◽  
Ivana M. Stanković ◽  
Snežana D. Zarić
Keyword(s):  
Water Molecule ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Structure Analysis ◽  
Energy Surface ◽  
Bond Angle ◽  
Low Cost ◽  
Wide Range ◽  
High Level

High level ab initio calculations predicted a possibility for energetically low-cost (±1 kcal mol−1) change of the bond angle and bond lengths in wide range,from 96.4° to 112.8° and from 0.930 Å to 0.989 Å, respectively.

The ab initio potential energy surface and vibrational-rotational energy levels of X 2Σ+ MgOH

2002 ◽  
Vol 117 (4) ◽  
pp. 1529-1535 ◽  
Author(s):  
Jacek Koput ◽  
Stuart Carter ◽  
Kirk A. Peterson ◽  
Giannoula Theodorakopoulos
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Energy Levels ◽  
Rotational Energy
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