HIGH ACCURACY POTENTIAL ENERGY SURFACE, DIPOLE MOMENT SURFACE, ROVIBRATIONAL ENERGIES AND LINE LIST CALCULATIONS FOR 14NH3

2017 ◽  
Author(s):  
Phillip Coles ◽  
Jonathan Tennyson ◽  
Nikolay Zobov ◽  
Roman Ovsyannikov ◽  
Aleksandra Kyuberis ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
High Accuracy ◽  
Line List ◽  
Surface Dipole ◽  
Rovibrational Energies

scholarly journals ExoMol molecular line lists – XXXV. A rotation-vibration line list for hot ammonia

2019 ◽  
Vol 490 (4) ◽  
pp. 4638-4647 ◽  
Author(s):  
Phillip A Coles ◽  
Sergei N Yurchenko ◽  
Jonathan Tennyson
Keyword(s):  
Experimental Data ◽  
Dipole Moment ◽  
High Temperature ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Data Base ◽  
Energy Surface ◽  
Molecular Line ◽  
Line List

ABSTRACT A new hot line list for 14NH3 is presented. The line list CoYuTe was constructed using an accurate, empirically refined potential energy surface and a CCSD(T)/aug-cc-pVQZ ab initio dipole moment surface of ammonia, previously reported. The line list is an improvement of the ammonia line list BYTe. The CoYuTe line list covers wavenumbers up to 20 000 cm−1, i.e. wavelengths beyond 0.5 μm for temperatures up to 1500 K. Comparisons with the high temperature experimental data from the literature show excellent agreement for wavenumbers below 6000 cm−1. The CoYuTe line list contains 16.9 billion transitions and is available from the ExoMol website (www.exomol.com) and the CDS data base.

scholarly journals A new spectroscopically-determined potential energy surface and ab initio dipole moment surface for high accuracy HCN intensity calculations

2018 ◽  
Vol 353 ◽  
pp. 40-53 ◽  
Author(s):  
Vladimir Yu. Makhnev ◽  
Aleksandra A. Kyuberis ◽  
Oleg L. Polyansky ◽  
Irina I. Mizus ◽  
Jonathan Tennyson ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
High Accuracy ◽  
Intensity Calculations

scholarly journals Potential energy surface, dipole moment surface and the intensity calculations for the 10 µm, 5 µm and 3 µm bands of ozone

2018 ◽  
Vol 210 ◽  
pp. 127-135 ◽  
Author(s):  
Oleg L. Polyansky ◽  
Nikolai F. Zobov ◽  
Irina I. Mizus ◽  
Aleksandra A. Kyuberis ◽  
Lorenzo Lodi ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Intensity Calculations ◽  
Surface Dipole

Investigation of rotational state-changing collisions of C2N− ions with helium

2019 ◽  
Vol 15 (S350) ◽  
pp. 443-444
Author(s):  
Jan Franz ◽  
Francesco Antonio Gianturco
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Sections ◽  
Energy Surface ◽  
Inelastic Collisions ◽  
Atomic Gases ◽  
Molecular Anion ◽  
Helium Atoms ◽  
Molecular Anions

AbstractThe cross sections for rotational inelastic collisions between atoms and a molecular anion can be very large, if the anion has a dipole moment. This makes molecular anions very efficient in cooling atomic gases. We address rotational inelastic collisions of Helium atoms with the molecular anion C2N–. Here we present preliminary calculations of the potential energy surface.

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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