Ab initio calculations of atomic polar and axial tensors for hydrogen fluoride, water, ammonia, and methane

P. J. Stephens; K. J. Jalkanen; R. D. Amos; P. Lazzeretti; R. Zanasi

doi:10.1021/j100368a020

Ab initio calculations of atomic polar and axial tensors for hydrogen fluoride, water, ammonia, and methane

The Journal of Physical Chemistry ◽

10.1021/j100368a020 ◽

1990 ◽

Vol 94 (5) ◽

pp. 1811-1830 ◽

Cited By ~ 44

Author(s):

P. J. Stephens ◽

K. J. Jalkanen ◽

R. D. Amos ◽

P. Lazzeretti ◽

R. Zanasi

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Hydrogen Fluoride

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Nonbonding pairs in cyclic thioethers: Electrostatic modeling and ab initio calculations for complexes of 2,5‐dihydrothiophene, thietane, and thiirane with hydrogen fluoride

International Journal of Quantum Chemistry ◽

10.1002/qua.25885 ◽

2018 ◽

Vol 119 (10) ◽

pp. e25885 ◽

Cited By ~ 1

Author(s):

J. Grant Hill ◽

Anthony C. Legon

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Hydrogen Fluoride ◽

Electrostatic Modeling

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A characterisation of the complex vinyl fluoride⋯hydrogen fluoride by rotational spectroscopy and ab initio calculations

Chemical Physics Letters ◽

10.1016/j.cplett.2004.10.138 ◽

2004 ◽

Vol 400 (4-6) ◽

pp. 419-424 ◽

Cited By ~ 30

Author(s):

G.C. Cole ◽

A.C. Legon

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Hydrogen Fluoride ◽

Rotational Spectroscopy ◽

Vinyl Fluoride

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State-of-the-art ab initio calculations of the molecular electric quadrupole moments of hydrogen fluoride

Chemical Physics Letters ◽

10.1016/s0009-2614(01)00895-8 ◽

2001 ◽

Vol 346 (3-4) ◽

pp. 329-333 ◽

Cited By ~ 11

Author(s):

Asger Halkier ◽

Sonia Coriani

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Hydrogen Fluoride ◽

State Of The Art ◽

Electric Quadrupole ◽

Quadrupole Moments

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Theory of the Hydrogen Bond: Ab Initio Calculations on Hydrogen Fluoride Dimer and the Mixed Water–Hydrogen Fluoride Dimer

The Journal of Chemical Physics ◽

10.1063/1.1672746 ◽

1970 ◽

Vol 52 (10) ◽

pp. 5085-5094 ◽

Cited By ~ 121

Author(s):

Peter A. Kollman ◽

Leland C. Allen

Keyword(s):

Hydrogen Bond ◽

Ab Initio Calculations ◽

Ab Initio ◽

Hydrogen Fluoride ◽

Mixed Water ◽

Water Hydrogen

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Comparison of the relative accuracy of the potential energy curve of hydrogen fluoride from ab initio calculations and from an empirical “universal” function

Journal of Molecular Spectroscopy ◽

10.1016/j.jms.2006.01.008 ◽

2006 ◽

Vol 236 (2) ◽

pp. 168-172 ◽

Cited By ~ 9

Author(s):

Andreas A. Zavitsas

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Hydrogen Fluoride ◽

Potential Energy Curve ◽

Universal Function ◽

Relative Accuracy ◽

Energy Curve

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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

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/s1386-1425(01)00676-x ◽

2002 ◽

Vol 58 (4) ◽

pp. 887-898 ◽

Cited By ~ 33

Author(s):

Galina M Chaban ◽

R.Benny Gerber

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Vibrational Spectroscopy ◽

Hydrogen Fluoride

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Infrared spectra and ab initio calculations of disilane and methylsilane complexes with hydrogen fluoride in solid argon

The Journal of Physical Chemistry ◽

10.1021/j100341a021 ◽

1989 ◽

Vol 93 (4) ◽

pp. 1273-1279 ◽

Cited By ~ 3

Author(s):

Steven R. Davis ◽

Lester Andrews

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Hydrogen Fluoride ◽

Infrared Spectra ◽

Solid Argon

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Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

Molecular Physics ◽

10.1080/00268979709482631 ◽

1997 ◽

Vol 90 (3) ◽

pp. 495-497

Author(s):

CLAUDIO ESPOSTI ◽

FILIPPO TAMASSIA ◽

CRISTINA PUZZARINI ◽

RICCARDO TARRONI ◽

ZDENEK ZELINGER

Keyword(s):

Infrared Spectroscopy ◽

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Spectroscopic Data ◽

Cyanogen Bromide ◽

Millimetre Wave ◽

Anharmonic Force

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Benchmark ab initio calculations of formaldehyde, H2CO

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(97)00046-8 ◽

1997 ◽

Vol 400 (1-2) ◽

pp. 177-221 ◽

Cited By ~ 3

Author(s):

P Bruna

Keyword(s):

Ab Initio Calculations ◽

Ab Initio

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(CH3)3N···AgI AND H3N···AgI STUDIED BY BROADBAND ROTATIONAL SPECTROSCOPY AND AB INITIO CALCULATIONS

Proceedings of the 70th International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2015.ra04 ◽

2015 ◽

Author(s):

Dror Bittner ◽

Anthony Legon ◽

Nick Walker ◽

Susanna Stephens ◽

Daniel Zaleski

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Rotational Spectroscopy

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