Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Permutationally invariant fitting of intermolecular potential energy surfaces: A case study of the Ne-C2H2 system

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4936660· OSTI ID:1468464
 [1];  [2]
  1. Chongqing Univ., Chongqing (China); Chongqing Univ. (China)
  2. Univ. of New Mexico, Albuquerque, NM (United States)
+ Show Author Affiliations
Here, the permutation invariant polynomial-neural network (PIP-NN) approach is extended to fit intermolecular potential energy surfaces (PESs). Specifically, three PESs were constructed for the Ne-C2H2 system. PES1 is a full nine-dimensional PIP-NN PES directly fitted to ~42 000 ab initio points calculated at the level of CCSD(T)-F12a/cc-pCVTZ-F12, while the other two consist of the six-dimensional PES for C2H2 [H. Han, A. Li, and H. Guo, J. Chem. Phys. 141, 244312 (2014)] and an intermolecular PES represented in either the PIP (PES2) or PIP-NN (PES3) form. The comparison of fitting errors and their distributions, one-dimensional cuts and two-dimensional contour plots of the PESs, as well as classical trajectory collisional energy transfer dynamics calculations shows that the three PESs are very similar. We conclude that full-dimensional PESs for non-covalent interacting molecular systems can be constructed efficiently and accurately by the PIP-NN approach for both the constituent molecules and intermolecular parts.
Research Organization:
Univ. of New Mexico, Albuquerque, NM (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
FG02-05ER15694
OSTI ID:
1468464
Alternate ID(s):
OSTI ID: 1227589
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 21 Vol. 143; ISSN JCPSA6; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

References (54)

Vectorization of the general Monte Carlo classical trajectory program VENUS journal October 1991
Molecular potential-energy surfaces for chemical reaction dynamics journal December 2002
Monte carlo sampling of a microcanonical ensemble of classical harmonic oscillators journal September 1980
Permutationally Invariant Fitting of Many-Body, Non-covalent Interactions with Application to Three-Body Methane–Water–Water journal March 2015
From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H 2 O ↔ HX + OH [X = F, Cl, and O( 3 P)] Reactions journal May 2015
Quantum Dynamics of Vinylidene Photodetachment on an Accurate Global Acetylene-Vinylidene Potential Energy Surface journal July 2015
Energy transfer in highly excited large polyatomic molecules journal December 1990
Master Equation Analysis of Pressure-Dependent Atmospheric Reactions journal December 2003
Intermolecular vibrational energy transfer in thermal unimolecular systems journal June 1977
Energy dependence of energy transfer in the collisional relaxation of vibrationally highly excited carbon disulfide journal October 1991
Chemical Activation through Super Energy Transfer Collisions journal January 2014
Trajectory Study of Supercollision Relaxation in Highly Vibrationally Excited Pyrazine and CO 2 journal September 2005
Theoretical Unimolecular Kinetics for CH 4 + M ⇄ CH 3 + H + M in Eight Baths, M = He, Ne, Ar, Kr, H 2 , N 2 , CO, and CH 4 journal June 2011
Collision Efficiency of Water in the Unimolecular Reaction CH 4 (+H 2 O) ⇆ CH 3 + H (+H 2 O): One-Dimensional and Two-Dimensional Solutions of the Low-Pressure-Limit Master Equation journal November 2013
Classical Trajectory Study of Energy Transfer in Collisions of Highly Excited Allyl Radical with Argon journal December 2013
A New Many-Body Potential Energy Surface for HCl Clusters and Its Application to Anharmonic Spectroscopy and Vibration–Vibration Energy Transfer in the HCl Trimer journal January 2014
Ab Initio Wavenumber Accurate Spectroscopy: 1 CH 2 and HCN Vibrational Levels on Automatically Generated IMLS Potential Energy Surfaces † journal April 2009
Collisional Energy Transfer in Unimolecular Reactions: Direct Classical Trajectories for CH 4 ⇄ CH 3 + H in Helium journal May 2009
Potential Energy Surfaces Fitted by Artificial Neural Networks journal March 2010
Vibrational Energy Transfer journal January 1996
Dynamics Study of the Reaction Ar + HCN → Ar + H + CN journal July 1998
Effects of Zero-Point Delocalization on the Vibrational Frequencies of Mixed HCl and Water Clusters journal June 2014
High-Level, First-Principles, Full-Dimensional Quantum Calculation of the Ro-vibrational Spectrum of the Simplest Criegee Intermediate (CH 2 OO) journal June 2014
“Plug and play” full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH 4 –H 2 O journal January 2015
Beyond the Lennard-Jones model: a simple and accurate potential function probed by high resolution scattering data useful for molecular dynamics simulations journal January 2008
Strong combination-band IR emission from highly vibrationally excited acetylene journal January 2010
High-dimensional ab initio potential energy surfaces for reaction dynamics calculations journal January 2011
Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations journal January 2011
A nine-dimensional global potential energy surface for NH 4 (X 2 A 1 ) and kinetics studies on the H + NH 3 ↔ H 2 + NH 2 reaction journal January 2014
A simple and efficient CCSD(T)-F12 approximation journal December 2007
Interpolating moving least-squares methods for fitting potential energy surfaces: A strategy for efficient automatic data point placement in high dimensions journal February 2008
Simplified CCSD(T)-F12 methods: Theory and benchmarks journal February 2009
Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer journal April 2009
Full-dimensional, ab initio potential energy and dipole moment surfaces for water journal January 2009
Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B–Ne and Al–Ar journal February 2010
Quasiclassical trajectory studies using 3D spline interpolation of a b i n i t i o surfaces journal July 1975
An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients journal April 1984
Molecular potential energy surfaces by interpolation journal June 1994
Trajectory simulations of collisional energy transfer in highly excited benzene and hexafluorobenzene journal July 1995
Intermolecular potential effects in trajectory calculations of collisions between large highly excited molecules and noble gases journal December 1996
Double many-body expansion potential energy surface for ground-state HCN based on realistic long range forces and accurate ab initio calculations journal June 1997
Global ab initio ground-state potential energy surface of N 4 journal July 2013
Permutation invariant polynomial neural network approach to fitting potential energy surfaces journal August 2013
On-the-fly ab intito calculations of anharmonic vibrational frequencies: Local-monomer theory and application to HCl clusters journal October 2013
Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems journal November 2013
Communication: A benchmark-quality, full-dimensional ab initio potential energy surface for Ar-HOCO journal April 2014
Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization journal December 2014
A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH 4 system journal May 2015
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors journal October 1970
Permutationally invariant potential energy surfaces in high dimensionality journal October 2009
The classical equation of state of gaseous helium, neon and argon journal October 1938
Direct Dynamics Simulations journal July 2003
Predictive a priori pressure-dependent kinetics journal December 2014
C ONSTRUCTING M ULTIDIMENSIONAL M OLECULAR P OTENTIAL E NERGY S URFACES FROM A B I NITIO D ATA journal October 1999

Cited By (4)

Energy landscapes for machine learning journal January 2017
Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks journal June 2016
Potential energy surfaces from high fidelity fitting of ab initio points: the permutation invariant polynomial - neural network approach journal July 2016
Energy landscapes for machine learning text January 2017

Similar Records

Full-dimensional, high-level ab initio potential energy surfaces for H{sub 2}(H{sub 2}O) and H{sub 2}(H{sub 2}O){sub 2} with application to hydrogen clathrate hydrates
Journal Article · Fri Aug 28 00:00:00 EDT 2015 · Journal of Chemical Physics · OSTI ID:22493574
Full-dimensional global potential energy surfaces describing abstraction and exchange for the H + H{sub 2}S reaction
Journal Article · Thu Jul 07 00:00:00 EDT 2016 · Journal of Chemical Physics · OSTI ID:22675990
Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems
Journal Article · Wed Nov 27 23:00:00 EST 2013 · Journal of Chemical Physics · OSTI ID:22251364

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS