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

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

scholarly journals Anab initiobased full-dimensional potential energy surface for OH + O2⇄ HO3and low-lying vibrational levels of HO3

2019 ◽  
Vol 21 (25) ◽  
pp. 13766-13775 ◽  
Author(s):  
Xixi Hu ◽  
Junxiang Zuo ◽  
Changjian Xie ◽  
Richard Dawes ◽  
Hua Guo ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Vibrational Levels ◽  
Vibrational Energy Levels

A full-dimensional potential energy surface for HO3, including the HO + O2dissociation asymptote, is developed and rigorous quantum dynamics calculations based on this PES have been carried out to compute the vibrational energy levels of HO3.

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.

scholarly journals Non-adiabatic effects in the H 3 + spectrum

2019 ◽  
Vol 377 (2154) ◽  
pp. 20180411 ◽  
Author(s):  
Paulo H. R. Amaral ◽  
Monika Stanke ◽  
Ludwik Adamowicz ◽  
Leonardo G. Diniz ◽  
José R. Mohallem ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Quantum Electrodynamic ◽  
Energy Surface ◽  
Energy Levels ◽  
High Accuracy ◽  
Empirical Method ◽  
Molecular Ions ◽  
Stockholder Atoms ◽  
Existing Data

The effect of non-adiabatic coupling on the computed rovibrational energy levels amounts to about 2 cm −1 for H 3 + and must be included in high-accuracy calculations. Different strategies to obtain the corresponding energy shifts are reviewed in the article. A promising way is to introduce effective vibrational reduced masses that depend on the nuclear configuration. A new empirical method that uses the stockholder atoms-in-molecules approach to this effect is presented and applied to H 3 + . Furthermore, a highly accurate potential energy surface for the D 3 + isotopologue, which includes relativistic and leading quantum electrodynamic terms, is constructed and used to analyse the observed rovibrational frequencies for this molecule. Accurate band origins are obtained that improve existing data. This article is part of a discussion meeting issue ‘Advances in hydrogen molecular ions: H 3 + , H 5 + and beyond’.

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