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The Journal of Chemical Physics, ISSN 0021-9606, 09/2016, Volume 145, Issue 12, p. 120901
Journal Article
Journal of Quantitative Spectroscopy and Radiative Transfer, ISSN 0022-4073, 07/2012, Volume 113, Issue 11, pp. 850 - 858
New line lists for isotopically substituted water are presented. Most line positions were calculated from experimentally determined energy levels, while all... 
Transition wavenumbers | Atmospheric physics | Transition intensities | Infrared spectra | Microwave spectra | Water vapor
Journal Article
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, ISSN 1364-503X, 09/2019, Volume 377, Issue 2154, p. 20180395
Three decades after the spectroscopic detection of H 3 + in space, the inspiring developments in physics, chemistry and astronomy of H + n ( n  = 3, 5, 7)... 
planetary atmospheres | 169 | spectroscopy | 1002 | 1000 | reaction dynamics | 1009 | interstellar medium
Journal Article
Journal of Molecular Spectroscopy, ISSN 0022-2852, 04/2014, Volume 298, pp. 1 - 6
The use of methods to calculate line positions and associated transition intensities for the infrared spectrum of small molecules has recently become common.... 
Water | Electronic structure | Dipole moments | Variational methods | INTENSITIES | WATER PRODUCTION | STATES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | BAND | INITIO POTENTIAL-ENERGY | POSITIONS | SPECTROSCOPY | EXOMOL LINE LISTS | SPECTRUM | MOMENT FUNCTION | Vibration
Journal Article
Journal Article
Monthly Notices of the Royal Astronomical Society, ISSN 0035-8711, 09/2019, Volume 488, Issue 2, pp. 2332 - 2342
ABSTRACT A rovibronic line list for the ground (X 3Σ−) and first excited (a 1Δ) states of phosphinidene, 31PH, is computed. The line list is designed for... 
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 07/2012, Volume 2, Issue 4, pp. 698 - 715
The first principles calculation of the spectra of small molecules is making a significant impact on high‐resolution spectroscopy as well as astrophysics and... 
BORN-OPPENHEIMER APPROXIMATION | GROUND-STATE | WATER-VAPOR | POTENTIAL-ENERGY SURFACE | ROVIBRATIONAL ENERGIES | AB-INITIO | MATHEMATICAL & COMPUTATIONAL BIOLOGY | INFRARED-EMISSION-SPECTRUM | TRANSITION WAVE-NUMBERS | IUPAC CRITICAL-EVALUATION | CHEMISTRY, MULTIDISCIPLINARY | PARTITION-FUNCTION
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 09/2017, Volume 147, Issue 9, p. 94305
A procedure for calculating ro-vibronic transition intensities for triatomic molecules within the Born-Oppenheimer approximation is reported. Ro-vibrational... 
Potential energy | Approximation | Energy levels | Born-Oppenheimer approximation | Mathematical analysis | Triatomic molecules | Dipole moments | Wave functions | Kinetic energy
Journal Article
Molecular Physics, ISSN 0026-8976, 07/2015, Volume 113, Issue 13-14, pp. 1998 - 2011
The electronic structure of six low-lying electronic states of scandium hydride, X  1 Σ + , a  3 Δ, b  3 Π, A  1 Δ, c  3 Σ + and B  1 Π, is studied using... 
diatomics | electronic structure | rovibronic transitions | LYING ELECTRONIC STATES | EXOPLANET | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | COUPLED-CLUSTER | ATMOSPHERES | TRANSITION-METAL HYDRIDES | TRANSFORM EMISSION-SPECTROSCOPY | EXCITATION-ENERGIES | MOLECULAR LINE LISTS | MRD-CI | Superconductivity
Journal Article