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 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.

“Plug and play” full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH4–H2O

2015 ◽  
Vol 17 (12) ◽  
pp. 8172-8181 ◽  
Author(s):  
Chen Qu ◽  
Riccardo Conte ◽  
Paul L. Houston ◽  
Joel M. Bowman
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Vibrational Analysis ◽  
Plug And Play

The first full-dimensional potential energy surface of CH4–H2O dimer is presented, and vibrational analysis of this dimer is performed.

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 Exploring the features on the OH + SO2 potential energy surface using theory and testing its accuracy by comparison to experimental data

2018 ◽  
Vol 20 (13) ◽  
pp. 8984-8990 ◽  
Author(s):  
D. J. Medeiros ◽  
M. A. Blitz ◽  
P. W. Seakins
Keyword(s):  
Experimental Data ◽  
Binding Energy ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Reaction Complex

Ab initio theory has been used to identify the pre-reaction complex in the atmospherically important reaction between OH + SO2, (R1), where the binding energy of the pre-reaction complex was determined to be 7.2 kJ mol−1.

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