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Title: Accurate quantum dynamics calculations of vibrational spectrum of dideuteromethane CH2D2

Journal Article · · The Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4921411· OSTI ID:1228250
ORCiD logo [1]
  1. Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973-5000, USA
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Sponsoring Organization:
USDOE
OSTI ID:
1228250
Journal Information:
The Journal of Chemical Physics, Journal Name: The Journal of Chemical Physics Vol. 142 Journal Issue: 19; ISSN 0021-9606
Publisher:
American Institute of PhysicsCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 6 works
Citation information provided by
Web of Science

References (44)

First principles intensity calculations of the methane rovibrational spectra in the infrared up to 9300 cm−1 journal January 2013
A general rigorous quantum dynamics algorithm to calculate vibrational energy levels of pentaatomic molecules journal August 2009
Accurate quantum dynamics calculations of vibrational spectrum of dideuteromethane CH2D2 journal May 2015
Converged quantum dynamics calculations of vibrational energies of CH4 and CH3D using an ab initio potential journal October 2004
Accurate Spectroscopic Models for Methane Polyads Derived from a Potential Energy Surface Using High-Order Contact Transformations journal October 2013
Variational Calculations of Rotational−Vibrational Energies of CH 4 and Isotopomers Using an Adjusted ab Initio Potential journal March 2000
New dipole moment surfaces of methane journal April 2013
Two-layer Lanczos iteration approach to molecular spectroscopic calculation journal November 2002
Modified Heliocentric Coordinates for Particle Dynamics journal October 1980
Variational calculations of vibrational energy levels for XY 4 molecules: 2. Bending states of methane journal May 2002
An accurate ab initio quartic force field and vibrational frequencies for CH 4 and isotopomers journal January 1995
Linestrengths of the ν2 and ν4 bands of 12CH4 and 13CH4 journal February 1989
Tests of MULTIMODE calculations of rovibrational energies of CH4 journal August 2006
Towards accurate ab initio predictions of the vibrational spectrum of methane journal March 2002
Nine-dimensional quantum molecular dynamics simulation of intramolecular vibrational energy redistribution in the CHD3 molecule with the help of coupled coherent states journal July 2003
Vibrational anharmonicity in dideuteromethane: a study of its infrared spectrum up to 17 000 cm−1 journal August 1997
Global Analytical Potential Hypersurface for Large Amplitude Nuclear Motion and Reactions in Methane II. Characteristic Properties of the Potential and Comparison to Other Potentials and Experimental Information † journal April 2004
Neural network iterative diagonalization method to solve eigenvalue problems in quantum mechanics journal January 2015
Using experimental data and a contracted basis Lanczos method to determine an accurate methane potential energy surface from a least squares optimization journal October 2014
Vibrational transition moments of CH4 from first principles journal September 2013
Line strengths of the ν2 + ν3 and ν3 − ν2 bands of methane (12CH4) journal March 1992
High-resolution rovibrational analysis of vibrational states of A 2 symmetry of the dideuterated methane CH 2 D 2 : the levels ν 5 and ν 7 + ν 9 journal October 2006
High-Resolution Near Infrared Spectroscopy and Vibrational Dynamics of Dideuteromethane (CH 2 D 2 ) † journal March 2009
An exact variational method to calculate vibrational energies of five atom molecules beyond the normal mode approach journal August 2002
High resolution Fourier transform spectroscopy of CH 2 D 2 in the region 2350–2650 cm −1 : the bands ν 5 + ν 7 , 2ν 9 , ν 3 + ν 4 , ν 3 + ν 7 and ν 5 + ν 9 journal January 2005
The Recursive Residue Generation Method book January 1989
Highly accurate potential-energy and dipole moment surfaces for vibrational state calculations of methane journal February 2006
An iteration method for the solution of the eigenvalue problem of linear differential and integral operators journal October 1950
Wave operator and artificial intelligence contraction algorithms in quantum dynamics: Application to CD 3 H and C 6 H 6 journal May 1993
Vibrational energy levels for CH4 from an ab initio potential journal March 2001
High resolution infrared spectroscopy and global vibrational analysis for the CH 3 D and CHD 3 isotopomers of methane journal April 2010
Contracted basis Lanczos methods for computing numerically exact rovibrational levels of methane journal August 2004
An efficient method for energy levels calculation using full symmetry and exact kinetic energy operator: Tetrahedral molecules journal March 2015
High resolution spectroscopy and the first global analysis of the Tetradecad region of methane 12CH4 journal January 2013
A nine-dimensional perturbative treatment of the vibrations of methane and its isotopomers journal September 1999
Exact and constrained kinetic energy operators for polyatomic molecules: The polyspherical approach journal November 2009
Vibrational overtone spectroscopy of CH2D2 in liquid argon solutions journal September 1996
How to extend the recursive residue generation method (RRGM) to the degenerate case? journal September 1985
Internal coordinate Hamiltonian model for Fermi resonances and local modes in methane journal January 1997
Multi-layer Lanczos iteration approach to calculations of vibrational energies and dipole transition intensities for polyatomic molecules journal January 2015
High dimensional anharmonic potential energy surfaces: The case of methane journal April 1999
On the variational computation of a large number of vibrational energy levels and wave functions for medium-sized molecules journal August 2009
Model Atmospheres of very low mass Stars and Brown Dwarfs journal September 1997
Rotational and vibrational energy levels of methane calculated from a new potential energy surface journal January 2011

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