Ab initio anharmonic vibrational frequency predictions for linear proton-bound complexes OC–H+–CO and N2–H+–N2

Physical Chemistry Chemical Physics ◽

10.1039/c002774j ◽

2010 ◽

Vol 12 (29) ◽

pp. 8311 ◽

Author(s):

Kasia Terrill ◽

David J. Nesbitt

Keyword(s):

Ab Initio ◽

Vibrational Frequency ◽

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Ab initio HF and density-functional theory studies on the structure and vibrational frequency of huperzine A

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00605-8 ◽

1999 ◽

Vol 488 (1-3) ◽

pp. 21-28 ◽

Author(s):

Wei-Liang Zhu ◽

Hua-Liang Jiang ◽

Jian-De Gu ◽

Jian-Zhong Chen ◽

Jing-Kang Shen ◽

...

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Vibrational Frequency ◽

Density Functional ◽

Huperzine A ◽

Functional Theory ◽

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Water under Supercritical Conditions: Hydrogen Bonds, Polarity, and Vibrational Frequency Fluctuations from Ab Initio Simulations with a Dispersion Corrected Density Functional

ACS Omega ◽

10.1021/acsomega.7b02036 ◽

2018 ◽

Vol 3 (3) ◽

pp. 3453-3462 ◽

Author(s):

Anwesa Karmakar ◽

Amalendu Chandra

Keyword(s):

Hydrogen Bonds ◽

Ab Initio ◽

Vibrational Frequency ◽

Density Functional ◽

Supercritical Conditions ◽

Ab Initio Simulations ◽

Frequency Fluctuations

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Ab-initio-RHF Methods Calculation to Study the Fundamental Vibrational Frequency of Benzophenone (C6H5-CO-C6H5)

International Journal of Thin Films Science and Technology ◽

10.12785/ijtfst/020303 ◽

2013 ◽

Vol 2 (3) ◽

pp. 171-180

Author(s):

Mohammed T.Hussien

Keyword(s):

Ab Initio ◽

Vibrational Frequency ◽

Fundamental Vibrational Frequency

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Ab Initio and Density Functional Theory Study of the Geometric Structure, Vibrational Frequency, Torsional Potential, and Isomerization of Dichlorodisulfane (ClSSCl)

The Journal of Physical Chemistry A ◽

10.1021/jp984210y ◽

1999 ◽

Vol 103 (13) ◽

pp. 2134-2140 ◽

Author(s):

Debananda Das ◽

Scott L. Whittenburg

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Geometric Structure ◽

Vibrational Frequency ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Torsional Potential

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Reaction path optimization and vibrational frequency analysis via ab initio QM/MM free energy gradient (FEG) method: application to isomerization process of glycine in aqueous solution

Theoretical Chemistry Accounts ◽

10.1007/s00214-011-0962-4 ◽

2011 ◽

Vol 130 (2-3) ◽

pp. 215-226 ◽

Author(s):

Norio Takenaka ◽

Yukichi Kitamura ◽

Yoshiyuki Koyano ◽

Toshio Asada ◽

Masataka Nagaoka

Keyword(s):

Aqueous Solution ◽

Free Energy ◽

Ab Initio ◽

Frequency Analysis ◽

Vibrational Frequency ◽

Reaction Path ◽

Path Optimization ◽

Isomerization Process ◽

Energy Gradient

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Vibrational frequency shifts of diatomic molecules in interaction with a Na+ cation by ab initio calculations. Comparison with experiment on H2 and N2 adsorbed in NaA zeolite

Chemical Physics Letters ◽

10.1016/0009-2614(93)e1434-i ◽

1994 ◽

Vol 217 (5-6) ◽

pp. 544-550 ◽

Author(s):

Laure Koubi ◽

Monique Blain ◽

Evelyne Cohen de Lara ◽

Jean-Marie Leclerq

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Vibrational Frequency ◽

Diatomic Molecules ◽

Frequency Shifts ◽

Naa Zeolite ◽

Comparison With Experiment ◽

Vibrational Frequency Shifts

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Ab initio investigation on blue shift and red shift of C–H stretching vibrational frequency in NH3⋯CHnX4–n (n=1,3, X=F, Cl, Br, I) complexes

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2004.10.039 ◽

2005 ◽

Vol 718 (1-3) ◽

pp. 1-7 ◽

Author(s):

Xin Wang ◽

Ge Zhou ◽

Anmin Tian ◽

Ning-Bew Wong

Keyword(s):

Ab Initio ◽

Vibrational Frequency ◽

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FT-IR and FT-Raman investigation, computed vibrational intensity analysis and computed vibrational frequency analysis on m-Xylol using ab-initio HF and DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.04.001 ◽

2011 ◽

Vol 79 (5) ◽

pp. 948-955 ◽

Author(s):

T. Prabhu ◽

S. Periandy ◽

S. Ramalingam

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Frequency Analysis ◽

Vibrational Frequency ◽

Intensity Analysis ◽

Ft Ir ◽

Hf And Dft Calculations ◽

Ab Initio Hf ◽

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Real time mixed quantum-classical dynamics with ab initio quartic force field: Application to molecular vibrational frequency analysis

Chemical Physics Letters ◽

10.1016/j.cplett.2006.10.087 ◽

2006 ◽

Vol 432 (4-6) ◽

pp. 585-590 ◽

Author(s):

Hideaki Miyachi ◽

Yasuteru Shigeta ◽

Kimihiko Hirao

Keyword(s):

Force Field ◽

Ab Initio ◽

Real Time ◽

Frequency Analysis ◽

Vibrational Frequency ◽

Field Application ◽

Classical Dynamics

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Vibrational frequency shift induced by protonation on pyridine studied by ab initio molecular orbital calculation

Chemical Physics Letters ◽

10.1016/0009-2614(89)87320-8 ◽

1989 ◽

Vol 158 (3-4) ◽

pp. 193-198 ◽

Author(s):

Katsuhiro Ajito ◽

Machiko Takahashi ◽

Masatoki Ito

Keyword(s):

Ab Initio ◽

Frequency Shift ◽

Molecular Orbital ◽

Vibrational Frequency ◽

Molecular Orbital Calculation

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