AB INITIO SPECTROSCOPIC PARAMETERS OF PYRIDYL RADICALS

Mapping Intimacies ◽

10.15278/isms.2021.wm06 ◽

2021 ◽

Author(s):

Kelly Meyer ◽

Kyle Crabtree ◽

Jasmine Keane ◽

Anahut Sandhu ◽

J. Westerfield ◽

...

Keyword(s):

Ab Initio ◽

Spectroscopic Parameters

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Ab initio predictions of the spectroscopic parameters of the silicon halomethylidyne (Si=C–X; X=F,Cl,Br) free radicals

The Journal of Chemical Physics ◽

10.1063/1.1506682 ◽

2002 ◽

Vol 117 (14) ◽

pp. 6439-6445 ◽

Author(s):

Corey J. Evans ◽

Dennis J. Clouthier

Keyword(s):

Free Radicals ◽

Ab Initio ◽

Spectroscopic Parameters

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Spectroscopic parameters of interacting systems. V. Ab initio study of vibrational band intensity changes due to hydrogen bonding of the hcn…hf complex

Advances in Molecular Relaxation and Interaction Processes ◽

10.1016/0378-4487(79)80048-5 ◽

1979 ◽

Vol 15 (3) ◽

pp. 173-180 ◽

Author(s):

Joanna Sadlej

Keyword(s):

Hydrogen Bonding ◽

Ab Initio ◽

Vibrational Band ◽

Band Intensity ◽

Ab Initio Study ◽

Spectroscopic Parameters ◽

Intensity Changes ◽

Interacting Systems

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The (n00), n=3, 4, and 6, local mode states of H3SiD: Fourier transform infrared and laser photoacoustic spectra and ab initio calculations of spectroscopic parameters

The Journal of Chemical Physics ◽

10.1063/1.1367390 ◽

2001 ◽

Vol 114 (20) ◽

pp. 8844-8854 ◽

Author(s):

H. Bürger ◽

M. Lecoutre ◽

T. R. Huet ◽

J. Breidung ◽

W. Thiel ◽

...

Keyword(s):

Fourier Transform ◽

Ab Initio Calculations ◽

Ab Initio ◽

Fourier Transform Infrared ◽

Spectroscopic Parameters ◽

Photoacoustic Spectra

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Ab initio computation of spectroscopic parameters as a tool for the structural elucidation of organic systems

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2006.12.056 ◽

2007 ◽

Vol 811 (1-3) ◽

pp. 323-335 ◽

Author(s):

Vincenzo Barone ◽

Paola Cimino ◽

Orlando Crescenzi ◽

Michele Pavone

Keyword(s):

Ab Initio ◽

Structural Elucidation ◽

Spectroscopic Parameters ◽

Organic Systems ◽

Ab Initio Computation

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Ab initio MRCI + Q study on potential energy curves and spectroscopic parameters of low-lying electronic states of CS +

Chinese Physics B ◽

10.1088/1674-1056/22/12/123103 ◽

2013 ◽

Vol 22 (12) ◽

pp. 123103 ◽

Author(s):

Rui Li ◽

Chang-Li Wei ◽

Qi-Xiang Sun ◽

Er-Ping Sun ◽

Ming-Xing Jin ◽

...

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Electronic States ◽

Potential Energy Curves ◽

Spectroscopic Parameters

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Ab Initio Investigation of Spectroscopic Parameters for CrX63-: The Unexpected Role of Bond Length Variation - Size Really Matters

European Journal of Inorganic Chemistry ◽

10.1002/ejic.201000049 ◽

2010 ◽

Vol 2010 (15) ◽

pp. 2221-2223 ◽

Author(s):

Hélène Bolvin

Keyword(s):

Ab Initio ◽

Bond Length ◽

Length Variation ◽

Spectroscopic Parameters

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Ab initio anharmonic force field, spectroscopic parameters and equilibrium structure of trifluorosilane

Molecular Physics ◽

10.1080/002689799163136 ◽

1999 ◽

Vol 97 (9) ◽

pp. 1053-1067 ◽

Author(s):

J. Demaison, L. Margules, J. Breidung,

Keyword(s):

Force Field ◽

Ab Initio ◽

Equilibrium Structure ◽

Spectroscopic Parameters ◽

Anharmonic Force

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Ab initio determination of spectroscopic parameters for ethane-like molecules in the ground vibrational state

Journal of Molecular Spectroscopy ◽

10.1016/j.jms.2006.02.015 ◽

2006 ◽

Vol 237 (1) ◽

pp. 76-86

Author(s):

J.R. Cooper ◽

N. Moazzen-Ahmadi ◽

L.-H. Xu

Keyword(s):

Ab Initio ◽

Vibrational State ◽

Spectroscopic Parameters ◽

Ground Vibrational State

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ChemInform Abstract: Intra- and Intermolecular Electrical Effects on Nuclear Magnetic Resonance, Nuclear Quadrupole Resonance and Infra-Red Spectroscopic Parameters from ab initio Calculation and Experiment: From Carbon Monoxide to Proteins

10.1002/chin.199415336 ◽

2010 ◽

Vol 25 (15) ◽

pp. no-no

Author(s):

J. D. AUGSPURGER ◽

C. E. DYKSTRA ◽

E. OLDFIELD ◽

J. G. PEARSON

Keyword(s):

Nuclear Magnetic Resonance ◽

Carbon Monoxide ◽

Magnetic Resonance ◽

Ab Initio ◽

Nuclear Quadrupole Resonance ◽

Ab Initio Calculation ◽

Spectroscopic Parameters ◽

Quadrupole Resonance ◽

Infra Red ◽

Nuclear Quadrupole

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An ab initio study of structure, stability, and spectroscopic parameters of 5-atomic [C, C, H, N, S] isomers

Journal of Molecular Structure ◽

10.1016/j.molstruc.2015.01.001 ◽

2015 ◽

Vol 1090 ◽

pp. 76-85 ◽

Author(s):

Marcin Gronowski ◽

Robert Kołos

Keyword(s):

Ab Initio ◽

Structure Stability ◽

Ab Initio Study ◽

Spectroscopic Parameters

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