Anharmonic vibrational frequencies and vibrationally averaged structures and nuclear magnetic resonance parameters of FHF− (original) (raw)
Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO + , HCO, HNO, HOO, HOO – , CH 3 + , and CH 3
So Hirata
Molecular Physics, 2009
View PDFchevron_right
The performance of explicitly correlated methods for the computation of anharmonic vibrational frequencies
Ryan Fortenberry
International Journal of Quantum Chemistry, 2019
View PDFchevron_right
Anharmonic vibrational spectroscopy calculations for (NH3)(HF) and (NH3)(DF): fundamental, overtone, and combination transitions
Galina Chaban
Physical Chemistry Chemical Physics, 2005
View PDFchevron_right
Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of HF, N2, F2, and CO
Trygve Helgaker
View PDFchevron_right
On the Assessment of Some New Meta-Hybrid and Generalized Gradient Approximation Functionals for Calculations of Anharmonic Vibrational Frequency Shifts in Hydrogen-Bonded Dimers
Ljupco Pejov, Vancho Kocevski
Journal of Physical Chemistry
View PDFchevron_right
Rotational and vibrational energy levels of methane calculated from a new potential energy surface
Vladimir Tyuterev
Chemical Physics Letters, 2011
View PDFchevron_right
Benchmark Calculations with Correlated Molecular Wave Functions. 11. Energetics of the Elementary Reactions F + H 2 , O + H 2 , and H‘ + HCl
Kirk A Peterson
J Phys Chem a, 1997
View PDFchevron_right
Semiempirical calculations of molecular vibrational frequencies: The MNDO method
Michael McKee
Journal of Molecular Structure, 1978
View PDFchevron_right
Ab initio calculations of anharmonic vibrational spectroscopy for hydrogen fluoride (HF)< sub> n(< i> n= 3, 4) and mixed hydrogen fluoride/water (HF)< sub> n(H< sub> 2 O)< sub> n(< i> n= 1, 2, 4) clusters
Galina Chaban
View PDFchevron_right
Coupled cluster calculations of equilibrium geometries, harmonic vibrational frequencies and the barrier height of ethane
Francisco Machado, Subhas Chakravorty
Journal of Molecular Structure: THEOCHEM, 2002
View PDFchevron_right
Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers
Malgorzata Biczysko
Physical Chemistry Chemical Physics, 2014
View PDFchevron_right
Ab initio calculations of anharmonic vibrational spectroscopy for hydrogen fluoride (HF)n (n = 3, 4) and mixed hydrogen fluoride/water (HF)n(H2O)n (n = 1, 2, 4) clusters
Galina Chaban
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2002
View PDFchevron_right
A systematic study of molecular vibrational anharmonicity and vibration—rotation interaction by self-consistent-field higher-derivative methods. Asymmetric top molecules
Allen Clabo
Chemical Physics, 1988
View PDFchevron_right
An algebraic approach to the comparative study of the vibrational spectra of monofluoroacetylene (HCCF) and deuterated acetylene (HCCD)
Joydeep Choudhury
Molecular …, 2008
View PDFchevron_right
Toward anharmonic computations of vibrational spectra for large molecular systems
Malgorzata Biczysko, Ivan Carnimeo, Julien Bloino
View PDFchevron_right
Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations
Stephan P. A. Sauer
Journal of molecular modeling, 2012
View PDFchevron_right
Anharmonic vibrational frequency calculations for solvated molecules in the B3LYP Kohn–Sham basis set limit
Jakub Kaminsky
Vibrational Spectroscopy, 2012
View PDFchevron_right
An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules
Kenneth Ruud
The Journal of Chemical Physics, 2000
View PDFchevron_right
Direct vibrational self-consistent field method: Applications to H2O and H2CO
Tetsuya Taketsugu
The Journal of Chemical Physics, 2000
View PDFchevron_right
Approximate First-Principles Anharmonic Calculations of Polyatomic Spectra Using MP2 and B3LYP Potentials: Comparisons with Experiment
Tucker Carrington
The Journal of Physical Chemistry A, 2014
View PDFchevron_right
Systematic Approach to Compute the Vibrational Energy Levels of Diatomic Molecules
Salaheddine Sayouri
Journal of Applied Mathematics and Physics, 2020
View PDFchevron_right
Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: application to H2O, N2H+, NO2+, and C2H2
Xinchuan Huang
The Journal of chemical physics, 2010
View PDFchevron_right
The construction and fitting of molecular potential energy surfaces and their use in vibration-rotation calculations
B. Sutcliffe
International Journal of Quantum Chemistry, 1986
View PDFchevron_right
Calculated vibrational spectra for CHnOHm species
Richard I. Masel
Journal of Physical Chemistry a, 2000
View PDFchevron_right
Computational thermochemistry: Scale factor databases and scale factors for vibrational frequencies obtained from electronic model chemistries
Jingjing Zheng
Journal of Chemical …, 2010
View PDFchevron_right
Ab initio calculation of anharmonic vibrational states of polyatomic systems: Electronic structure combined with vibrational self-consistent field
Galina Chaban
The Journal of Chemical Physics, 1999
View PDFchevron_right
Vibrational energies for NH3 based on high level ab initio potential energy surfaces
Miguel Carvajal
Chemical Physics - CHEM PHYS, 2002
View PDFchevron_right
A nine-dimensional perturbative treatment of the vibrations of methane and its isotopomers
Edwin Sibert
The Journal of Chemical Physics, 1999
View PDFchevron_right
The vibrational g-factor of dihydrogen from theoretical calculation and analysis of vibration-rotational spectra
Jens Oddershede, Stephan P. A. Sauer
Physical chemistry chemical physics : PCCP, 2005
View PDFchevron_right
A benchmark coupled-cluster single, double, and triple excitation (CCSDT) study of the structure and harmonic vibrational frequencies of the ozone molecule
Rodney Bartlett
Chemical Physics Letters, 1991
View PDFchevron_right
Communication: Convergence of anharmonic infrared intensities of hydrogen fluoride in traditional and explicitly correlated coupled cluster calculations
Kalju Kahn
The Journal of Chemical Physics, 2011
View PDFchevron_right
High-level ab initio potential energy surfaces and vibrational energies of H2CS
kiran sankar maiti
The Journal of Chemical Physics, 2011
View PDFchevron_right
Calculation of converged rovibrational energies and partition function for methane using vibrational–rotational configuration interaction
Arindam Chakraborty
The Journal of Chemical Physics, 2004
View PDFchevron_right
Calculating the vibrational spectra of molecules: An introduction for experimentalists with contemporary examples
Robert Meier
2007
View PDFchevron_right
Anharmonic Vibrational Analysis of the Gas-Phase Infrared Spectrum of 1,1-Difluoroethylene Using the Operator Van Vleck Canonical Perturbation Theory
Sergey Krasnoshchekov
The Journal of Physical Chemistry A, 2013
View PDFchevron_right