anharmonic frequencies Latest Research Papers

The GVPT2 approach in conjunction with B3LYP-D3/N07D computations yields reliable anharmonic frequencies for CO and N–H moieties involved in H-bridges, provided that the harmonic part is scaled by linear equations based on new B2PLYP-D3/maug-cc-pVTZ data.

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Pushing the limits in accurate vibrational structure calculations: anharmonic frequencies of lithium fluoride clusters (LiF)n, n = 2–10

Physical Chemistry Chemical Physics ◽

10.1039/c4cp02264e ◽

2014 ◽

Vol 16 (31) ◽

pp. 16426 ◽

Cited By ~ 10

Author(s):

Dominik Oschetzki ◽

Guntram Rauhut

Keyword(s):

Lithium Fluoride ◽

Vibrational Structure ◽

Anharmonic Frequencies ◽

Structure Calculations ◽

Vibrational Structure Calculations

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Twisted Triplet Ethylene: Anharmonic Frequencies and Spectroscopic Parameters for C2H4, C2D4, and13C2H4

The Journal of Physical Chemistry A ◽

10.1021/jp502282v ◽

2014 ◽

Vol 118 (35) ◽

pp. 7560-7567 ◽

Cited By ~ 6

Author(s):

Xiao Wang ◽

Walter E. Turner ◽

Jay Agarwal ◽

Henry F. Schaefer

Keyword(s):

Spectroscopic Parameters ◽

Anharmonic Frequencies

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Vapor Phase Infrared Spectroscopy and Ab Initio Fundamental Anharmonic Frequencies of Ammonia Borane

The Journal of Physical Chemistry A ◽

10.1021/jp2115753 ◽

2012 ◽

Vol 116 (12) ◽

pp. 3124-3136 ◽

Cited By ~ 13

Author(s):

Robert L. Sams ◽

Sotiris S. Xantheas ◽

Thomas A. Blake

Keyword(s):

Infrared Spectroscopy ◽

Ab Initio ◽

Vapor Phase ◽

Ammonia Borane ◽

Anharmonic Frequencies

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Assessing Spin-Component-Scaled Second-Order Møller-Plesset Theory Using Anharmonic Frequencies

ChemPhysChem ◽

10.1002/cphc.201100499 ◽

2011 ◽

Vol 12 (17) ◽

pp. 3383-3391 ◽

Cited By ~ 5

Author(s):

Dominik Domin ◽

David M. Benoit

Keyword(s):

Second Order ◽

Spin Component ◽

Anharmonic Frequencies ◽

Moller Plesset

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anharmonic frequencies
Recently Published Documents

TOTAL DOCUMENTS

H-INDEX

Transfer Learning to CCSD(T): Accurate Anharmonic Frequencies from Machine Learning Models

Anharmonic Frequencies and Spectroscopic Constants of OAlOH and AlOH: Strong Bonding but Unhindered Motion

Anharmonic Frequencies of (MO)2 and Related Hydrides for M = Mg, Al, Si, P, S, Ca, and Ti and Heuristics for Predicting Anharmonic Corrections of Inorganic Oxides

Efficiently Calculating Anharmonic Frequencies of Molecular Vibration by Molecular Dynamics Trajectory Analysis

Parametric cooling of a degenerate Fermi gas by shaking an optical trap with anharmonic frequencies

Reliable vibrational wavenumbers for CO and N–H stretchings of isolated and hydrogen-bonded nucleic acid bases

Pushing the limits in accurate vibrational structure calculations: anharmonic frequencies of lithium fluoride clusters (LiF)n, n = 2–10

Twisted Triplet Ethylene: Anharmonic Frequencies and Spectroscopic Parameters for C2H4, C2D4, and13C2H4

Vapor Phase Infrared Spectroscopy and Ab Initio Fundamental Anharmonic Frequencies of Ammonia Borane

Assessing Spin-Component-Scaled Second-Order Møller-Plesset Theory Using Anharmonic Frequencies

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anharmonic frequenciesRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

Transfer Learning to CCSD(T): Accurate Anharmonic Frequencies from Machine Learning Models

Anharmonic Frequencies and Spectroscopic Constants of OAlOH and AlOH: Strong Bonding but Unhindered Motion

Anharmonic Frequencies of (MO)2 and Related Hydrides for M = Mg, Al, Si, P, S, Ca, and Ti and Heuristics for Predicting Anharmonic Corrections of Inorganic Oxides

Efficiently Calculating Anharmonic Frequencies of Molecular Vibration by Molecular Dynamics Trajectory Analysis

Parametric cooling of a degenerate Fermi gas by shaking an optical trap with anharmonic frequencies

Reliable vibrational wavenumbers for CO and N–H stretchings of isolated and hydrogen-bonded nucleic acid bases

Pushing the limits in accurate vibrational structure calculations: anharmonic frequencies of lithium fluoride clusters (LiF)n, n = 2–10

Twisted Triplet Ethylene: Anharmonic Frequencies and Spectroscopic Parameters for C2H4, C2D4, and13C2H4

Vapor Phase Infrared Spectroscopy and Ab Initio Fundamental Anharmonic Frequencies of Ammonia Borane

Assessing Spin-Component-Scaled Second-Order Møller-Plesset Theory Using Anharmonic Frequencies

anharmonic frequencies
Recently Published Documents