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Journal of Chemical Physics, ISSN 0021-9606, 2005, Volume 122, Issue 1, p. 14107
We consider the extrapolation of the one-electron basis to the basis set limit in the context of coupled cluster calculations. We produce extrapolation... 
HYDROGEN | WAVE-FUNCTIONS | BORON | CORRELATED MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CONVERGENCE | ORBITALS | ATOMS | LIMIT | ENERGIES | GAUSSIAN-BASIS SETS
Journal Article
Computer Physics Communications, ISSN 0010-4655, 03/2014, Volume 185, Issue 3, pp. 762 - 763
We develop and describe a new method for computing Gaussian quadrature weights and nodes for non-classical weight functions and apply it to the Rys quadrature... 
Electron repulsion integrals | Gaussian quadrature | POLYNOMIALS | SCHEME | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | PHYSICS, MATHEMATICAL | Molecular structure | Computation | Integrals | Weight function | Gaussian | Representations | Floating point arithmetic | Quadratures
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 01/2011, Volume 134, Issue 4, pp. 044320 - 044320-15
In this work, we build upon our previous work on the theoretical spectroscopy of ammonia, NH 3 . Compared to our 2008 study, we include more physics in our... 
INTENSITIES | SPECTROSCOPY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | NH3 | TRANSITIONS | ELECTRONIC GROUND-STATE | MU-M REGION | (NH3)-N-14 | TERAHERTZ | BANDS | WATER
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 09/2017, Volume 683, pp. 62 - 67
[Display omitted] •MRCI potentials and transition moments are computed.•Lifetime of B state in excellent agreement with two of the three experiment.•Lifetime... 
Spectroscopic constants | Electronic transitions | Lifetimes | BORON | CORRELATED MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ARGON | RADIATIVE LIFETIMES | NEON | SPECTROSCOPY | GAUSSIAN-BASIS SETS | MOMENTS
Journal Article
Journal of Quantitative Spectroscopy and Radiative Transfer, ISSN 0022-4073, 12/2017, Volume 203, pp. 224 - 241
A new 626-based Ames-2 PES refinement and Ames-2016 line lists for 13 CO2 isotopologues are reported. A consistent σRMS=±0.02 cm−1 is established for hundreds... 
Potential energy surface | Spectroscopic database | Line list | Carbon dioxide | Isotopologues | Semi-empirical refinement | Rovibrational | Infrared intensity | Dipole moment surface | SENSITIVITY CAVITY RING | PARAMETERS | MU-M | 7000 CM(-1) | 1500 K | POSITIONS | SPECTROSCOPY | (OCO)-O-16-C-12-O-17 | FOURIER-TRANSFORM SPECTROSCOPY | OPTICS | INITIO COMPUTED INTENSITIES | CARBON-DIOXIDE
Journal Article
Monthly Notices of the Royal Astronomical Society, ISSN 0035-8711, 2016, Volume 459, Issue 4, pp. 3890 - 3899
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 1997, Volume 106, Issue 11, pp. 4618 - 4639
We report on the determination of a high quality ab initio potential energy surface (PES) and dipole moment function for water. This PES is empirically... 
FREQUENCIES | WAVE-FUNCTIONS | (D2O)-O-16 | GROUND-STATE | H2O | TRIATOMIC-MOLECULES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | BASIS-SETS | BAND INTENSITIES | STRENGTHS | ELECTRON CORRELATION
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 04/2003, Volume 118, Issue 15, pp. 6898 - 6904
We compute isotope-independent first- and second-order corrections to the Born-Oppenheimer approximation for water and use them to predict isotopic shifts. For... 
INTENSITIES | BORN-OPPENHEIMER APPROXIMATION | (D2O)-O-16 | CM(-1) | GROUND-STATE | POTENTIAL-ENERGY SURFACE | VIBRATION-ROTATION LEVELS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | STRENGTHS | WATER | MOLECULES
Journal Article
Science (American Association for the Advancement of Science), ISSN 1095-9203, 2003, Volume 299, Issue 5606, pp. 539 - 542
Journal Article
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 01/2013, Volume 138, Issue 4
A rovibrational collisional model is developed to study energy transfer and dissociation of N-2((1)Sigma(+)(g)) molecules interacting with N(S-4(u)) atoms in... 
RATE COEFFICIENTS | DIATOMIC GASES | VIBRATIONAL-RELAXATION | THERMAL RATE CONSTANTS | II FLIGHT EXPERIMENT | ATOMIC NITROGEN | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ROTATIONAL RELAXATION | CLASSICAL-MODEL | 3-BODY RECOMBINATION | SHOCK-WAVE
Journal Article
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 02/2018, Volume 148, Issue 5, p. 054309
This work aims to construct a reduced order model for energy transfer and dissociation in non-equilibrium nitrogen mixtures. The objective is twofold: to... 
VIBRATIONAL-ENERGY-TRANSFER | STATE-SPECIFIC DISSOCIATION | NONEQUILIBRIUM DISSOCIATION | CARLO DIRECT SIMULATION | SHOCK-TUBE | THERMAL RATE CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ROTATIONAL RELAXATION | CHEMISTRY, PHYSICAL | CHEMICAL-KINETIC PROBLEMS | FUTURE NASA MISSIONS | MOLECULES
Journal Article
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 03/2012, Volume 136, Issue 12
An isotopic-independent, highly accurate potential energy surface (PES) has been determined for CO2 by refining a purely ab initio PES with selected, purely... 
CARBON-DIOXIDE MOLECULE | INTENSITIES | VENUS | NIGHTSIDE | DIPOLE-MOMENT | SPECTROSCOPY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ABSORPTION-BANDS | TRANSITIONS | FORCE-FIELDS | (CO2)-C-12-O-16
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 06/2005, Volume 122, Issue 22
We present a detailed ab initio study of the effect that the Born-Oppenheimer diagonal correction (BODC) has on the saddle-point properties of the H-3 system... 
WAVE-FUNCTIONS | ADIABATIC CORRECTION | CORRELATED MOLECULAR CALCULATIONS | MONTE-CARLO CALCULATIONS | TEMPERATURE-RANGE | POTENTIAL-ENERGY SURFACE | RATE CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SHOCK TUBE TECHNIQUE | GAUSSIAN-BASIS SETS | HYDROGEN MOLECULE
Journal Article
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 01/2011, Volume 134, Issue 4
Several aspects of ammonia rovibrational spectra have been investigated using the new HSL-2 potential energy surface that includes an approximate correction... 
INTENSITIES | POTENTIAL-ENERGY SURFACE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | NH3 | MU-M REGION | BANDS
Journal Article
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, ISSN 0022-4073, 11/2014, Volume 147, pp. 134 - 144
Reliable infrared (IR) line lists are reported for the 13 isotopologues of carbon dioxide in HITRAN notation: 626, 636, 628, 627, 828, 727, 827, 638, 637, 737,... 
Carbon dioxide (CO2) | Line shape | Partition sum | H2O | SEMICLASSICAL CALCULATIONS | Isotopologues | HALF-WIDTHS | SHIFTS | AIR | SPECTROSCOPIC DATABASE | 00001 BANDS | COLLISIONS | Refined potential energy surface | RESOLUTION TRANSMISSION MEASUREMENTS | SPECTROSCOPY | TRANSITIONS | IR line list
Journal Article
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