Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations
Published 2015 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations
Authors
Keywords
-
Journal
MOLECULAR PHYSICS
Volume 113, Issue 13-14, Pages 1823-1833
Publisher
Informa UK Limited
Online
2015-03-05
DOI
10.1080/00268976.2015.1015642
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Neural network-based approaches for building high dimensional and quantum dynamics-friendly potential energy surfaces
- (2014) Sergei Manzhos et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- A nine-dimensional ab initio global potential energy surface for the H2O+ + H2 → H3O+ + H reaction
- (2014) Anyang Li et al. JOURNAL OF CHEMICAL PHYSICS
- Accurate first-principles calculations for 12CH3D infrared spectra from isotopic and symmetry transformations
- (2014) Michaël Rey et al. JOURNAL OF CHEMICAL PHYSICS
- Quantum and quasi-classical dynamics of the OH + CO → H + CO2 reaction on a new permutationally invariant neural network potential energy surface
- (2014) Jun Li et al. JOURNAL OF CHEMICAL PHYSICS
- Potential energy surface fitting by a statistically localized, permutationally invariant, local interpolating moving least squares method for the many-body potential: Method and application to N4
- (2014) Jason D. Bender et al. JOURNAL OF CHEMICAL PHYSICS
- Using experimental data and a contracted basis Lanczos method to determine an accurate methane potential energy surface from a least squares optimization
- (2014) Xiao-Gang Wang et al. JOURNAL OF CHEMICAL PHYSICS
- High-Level, First-Principles, Full-Dimensional Quantum Calculation of the Ro-vibrational Spectrum of the Simplest Criegee Intermediate (CH2OO)
- (2014) Jun Li et al. Journal of Physical Chemistry Letters
- UV Absorption Spectrum and Photodissociation Channels of the Simplest Criegee Intermediate (CH2OO)
- (2014) Richard Dawes et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- ExoMol line lists – IV. The rotation–vibration spectrum of methane up to 1500 K
- (2014) Sergei N. Yurchenko et al. MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
- A nine-dimensional global potential energy surface for NH4(X2A1) and kinetics studies on the H + NH3 ↔ H2 + NH2 reaction
- (2014) Jun Li et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- New dipole moment surfaces of methane
- (2013) Andrei V. Nikitin et al. CHEMICAL PHYSICS LETTERS
- Communication: An accurate global potential energy surface for the ground electronic state of ozone
- (2013) Richard Dawes et al. JOURNAL OF CHEMICAL PHYSICS
- Computing rovibrational levels of methane with curvilinear internal vibrational coordinates and an Eckart frame
- (2013) Xiao-Gang Wang et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: An accurate global potential energy surface for the OH + CO → H + CO2 reaction using neural networks
- (2013) Jun Chen et al. JOURNAL OF CHEMICAL PHYSICS
- A global potential energy surface for the H2 + OH ↔ H2O + H reaction using neural networks
- (2013) Jun Chen et al. JOURNAL OF CHEMICAL PHYSICS
- Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems
- (2013) Jun Li et al. JOURNAL OF CHEMICAL PHYSICS
- Permutation invariant polynomial neural network approach to fitting potential energy surfaces
- (2013) Bin Jiang et al. JOURNAL OF CHEMICAL PHYSICS
- An improved third order dipole moment surface for methane
- (2013) P. Cassam-Chenaï et al. JOURNAL OF MOLECULAR SPECTROSCOPY
- Predictions for methane spectra from potential energy and dipole moment surfaces: Isotopic shifts and comparative study of 13CH4 and 12CH4
- (2013) Michaël Rey et al. JOURNAL OF MOLECULAR SPECTROSCOPY
- Vibrational transition moments of CH4 from first principles
- (2013) Sergei N. Yurchenko et al. JOURNAL OF MOLECULAR SPECTROSCOPY
- Multireference explicitly correlated F12 theories
- (2013) Toru Shiozaki et al. MOLECULAR PHYSICS
- High resolution spectroscopy and the first global analysis of the Tetradecad region of methane 12CH4
- (2013) A. V. Nikitin et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Computational study of the rovibrational spectrum of (OCS)2
- (2012) James Brown et al. JOURNAL OF CHEMICAL PHYSICS
- Ab initio calculation of the rotational spectrum of methane vibrational ground state
- (2012) P. Cassam-Chenaï et al. JOURNAL OF CHEMICAL PHYSICS
- Construction of high-dimensional neural network potentials using environment-dependent atom pairs
- (2012) K. V. Jovan Jose et al. JOURNAL OF CHEMICAL PHYSICS
- Roaming radicals in the thermal decomposition of dimethyl ether: Experiment and theory
- (2011) R. Sivaramakrishnan et al. COMBUSTION AND FLAME
- Explicitly correlated multireference configuration interaction: MRCI-F12
- (2011) Toru Shiozaki et al. JOURNAL OF CHEMICAL PHYSICS
- Rotational and vibrational energy levels of methane calculated from a new potential energy surface
- (2010) Andrei V. Nikitin et al. CHEMICAL PHYSICS LETTERS
- Nitrous oxide dimer: A new potential energy surface and rovibrational spectrum of the nonpolar isomer
- (2010) Richard Dawes et al. JOURNAL OF CHEMICAL PHYSICS
- Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B–Ne and Al–Ar
- (2010) J. Grant Hill et al. JOURNAL OF CHEMICAL PHYSICS
- Fitting sparse multidimensional data with low-dimensional terms
- (2009) Sergei Manzhos et al. COMPUTER PHYSICS COMMUNICATIONS
- Permutationally invariant potential energy surfaces in high dimensionality
- (2009) Bastiaan J. Braams et al. INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY
- Ab Initio Wavenumber Accurate Spectroscopy:1CH2and HCN Vibrational Levels on Automatically Generated IMLS Potential Energy Surfaces†
- (2009) Richard Dawes et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Global analysis of the high resolution infrared spectrum of methane 12CH4 in the region from 0 to 4800cm−1
- (2008) S. Albert et al. CHEMICAL PHYSICS
- Using neural networks, optimized coordinates, and high-dimensional model representations to obtain a vinyl bromide potential surface
- (2008) Sergei Manzhos et al. JOURNAL OF CHEMICAL PHYSICS
- Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar
- (2008) Kirk A. Peterson et al. JOURNAL OF CHEMICAL PHYSICS
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now