The ab initio surfaces of the potential energy and dipole moment of 1Σg+ CO2. Stretching vibrational states

1989 ◽  
Vol 163 (4-5) ◽  
pp. 381-386 ◽  
Author(s):  
R.J. Rakauskas ◽  
J.K. Šulskus ◽  
S.M. Zavoruev ◽  
V.A. Pivovar
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Ab Initio ◽  
Vibrational States

Quantum and classical IR spectra of (HCOOH)2, (DCOOH)2 and (DCOOD)2 using ab initio potential energy and dipole moment surfaces

2018 ◽  
Vol 212 ◽  
pp. 33-49 ◽  
Author(s):  
Chen Qu ◽  
Joel M. Bowman
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Ir Spectra ◽  
Ab Initio ◽  
Ir Spectrum ◽  
Quantum Calculation

Full-dimensional (24 modes) quantum calculation of the IR spectrum of (DCOOD)2, and comparison with classical MD one.

Ab Initio Potential Energy and Dipole Moment Surfaces of (H2O)2†

2006 ◽  
Vol 110 (2) ◽  
pp. 445-451 ◽  
Author(s):  
Xinchuan Huang ◽  
Bastiaan J. Braams ◽  
Joel M. Bowman
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Ab Initio

scholarly journals Radiative cooling of H3O+ and its deuterated isotopologues

2016 ◽  
Vol 18 (37) ◽  
pp. 26268-26274 ◽  
Author(s):  
Vladlen V. Melnikov ◽  
Sergei N. Yurchenko ◽  
Jonathan Tennyson ◽  
Per Jensen
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Ab Initio ◽  
Ground State ◽  
Theoretical Study ◽  
Electronic Ground State ◽  
Radiative Cooling ◽  
Radiative Lifetimes ◽  
Hydronium Ion ◽  
Electronic Ground

In conjunction with ab initio potential energy and dipole moment surfaces for the electronic ground state, we have made a theoretical study of the radiative lifetimes for the hydronium ion H3O+ and its deuterated isotopologues.

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 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.

Ab initio potential energy and dipole moment surfaces, infrared spectra, and vibrational predissociation dynamics of the 35Cl−⋯H2/D2 complexes

2003 ◽  
Vol 119 (24) ◽  
pp. 12931-12945 ◽  
Author(s):  
A. A. Buchachenko ◽  
T. A. Grinev ◽  
J. Kłos ◽  
E. J. Bieske ◽  
M. M. Szczȩśniak ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Ab Initio ◽  
Infrared Spectra ◽  
Vibrational Predissociation
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