The Theoretical Prediction of Molecular Radical Species:  a Systematic Study of Equilibrium Geometries and Harmonic Vibrational Frequencies

Edward F. C. Byrd; C. David Sherrill; Martin Head-Gordon

doi:10.1021/jp011132x

The Theoretical Prediction of Molecular Radical Species: a Systematic Study of Equilibrium Geometries and Harmonic Vibrational Frequencies

The Journal of Physical Chemistry A ◽

10.1021/jp011132x ◽

2001 ◽

Vol 105 (42) ◽

pp. 9736-9747 ◽

Cited By ~ 94

Author(s):

Edward F. C. Byrd ◽

C. David Sherrill ◽

Martin Head-Gordon

Keyword(s):

Theoretical Prediction ◽

Systematic Study ◽

Vibrational Frequencies ◽

Radical Species ◽

Molecular Radical ◽

Equilibrium Geometries

Download Full-text

The balance between theoretical method and basis set quality: A systematic study of equilibrium geometries, dipole moments, harmonic vibrational frequencies, and infrared intensities

The Journal of Chemical Physics ◽

10.1063/1.465764 ◽

1993 ◽

Vol 99 (1) ◽

pp. 403-416 ◽

Cited By ~ 155

Author(s):

J. Russell Thomas ◽

Bradley J. DeLeeuw ◽

George Vacek ◽

T. Daniel Crawford ◽

Yukio Yamaguchi ◽

...

Keyword(s):

Systematic Study ◽

Dipole Moments ◽

Theoretical Method ◽

Vibrational Frequencies ◽

Basis Set ◽

Infrared Intensities ◽

Equilibrium Geometries

Download Full-text

Mixed Uranium Chloride Fluorides UF6-nClnand Methoxyuranium Fluorides UF6-n(OCH3)n: A Theoretical Study of Equilibrium Geometries, Vibrational Frequencies, and the Role of the f Orbitals

Inorganic Chemistry ◽

10.1021/ic9910615 ◽

2000 ◽

Vol 39 (6) ◽

pp. 1265-1274 ◽

Cited By ~ 21

Author(s):

Georg Schreckenbach

Keyword(s):

Theoretical Study ◽

Vibrational Frequencies ◽

Equilibrium Geometries

Download Full-text

Ab initio calculations of the equilibrium geometries and vibrational frequencies of carbonyl cyanide, thiocarbonyl cyanide and thiopropynal

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(91)85206-m ◽

1991 ◽

Vol 231 ◽

pp. 87-94 ◽

Cited By ~ 6

Author(s):

James Tyrrell

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Vibrational Frequencies ◽

Carbonyl Cyanide ◽

Equilibrium Geometries

Download Full-text

Ab initio molecular orbital studies of atomic hydrogen + ethylene and atomic fluorine + ethylene. 1. Comparison of the equilibrium geometries, transition structures, and vibrational frequencies

The Journal of Physical Chemistry ◽

10.1021/j100222a009 ◽

1982 ◽

Vol 86 (25) ◽

pp. 4878-4882 ◽

Cited By ~ 40

Author(s):

H. Bernhard Schlegel

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Atomic Hydrogen ◽

Vibrational Frequencies ◽

Atomic Fluorine ◽

Transition Structures ◽

Equilibrium Geometries

Download Full-text

An ab initio study of the equilibrium geometries and vibrational frequencies of the group IIa difluorides MF2 (M=Be, Mg, Ca)

Chemical Physics Letters ◽

10.1016/0009-2614(90)85178-f ◽

1990 ◽

Vol 169 (1-2) ◽

pp. 138-144 ◽

Cited By ~ 21

Author(s):

John M. Dyke ◽

Timothy G. Wright

Keyword(s):

Ab Initio ◽

Vibrational Frequencies ◽

Ab Initio Study ◽

Equilibrium Geometries

Download Full-text

The ~X1A1 and ~a3B2 states of o-benzyne: a theoretical characterization of equilibrium geometries, harmonic vibrational frequencies, and the singlet-triplet energy gap

Journal of the American Chemical Society ◽

10.1021/ja00191a002 ◽

1989 ◽

Vol 111 (9) ◽

pp. 3118-3124 ◽

Cited By ~ 46

Author(s):

Andrew C. Scheiner ◽

Henry F. Schaefer ◽

Bowen Liu

Keyword(s):

Energy Gap ◽

Vibrational Frequencies ◽

Triplet Energy ◽

Theoretical Characterization ◽

Equilibrium Geometries

Download Full-text

Accurate theoretical prediction of vibrational frequencies in an inhomogeneous dynamic environment: A case study of a glutamate molecule in water solution and in a protein-bound form

The Journal of Chemical Physics ◽

10.1063/1.1752887 ◽

2004 ◽

Vol 121 (3) ◽

pp. 1516-1524 ◽

Cited By ~ 14

Author(s):

Kirill Speranskiy ◽

Maria Kurnikova

Keyword(s):

Theoretical Prediction ◽

Water Solution ◽

Dynamic Environment ◽

Vibrational Frequencies

Download Full-text

Orbital-optimized coupled-electron pair theory and its analytic gradients: Accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions

The Journal of Chemical Physics ◽

10.1063/1.4816628 ◽

2013 ◽

Vol 139 (5) ◽

pp. 054104 ◽

Cited By ~ 37

Author(s):

Uğur Bozkaya ◽

C. David Sherrill

Keyword(s):

Hydrogen Transfer ◽

Electron Pair ◽

Vibrational Frequencies ◽

Transfer Reactions ◽

Equilibrium Geometries ◽

Hydrogen Transfer Reactions

Download Full-text

Reduction of nitrogen oxides from post-combustion gases utilizing molecular radical species

Fuel ◽

10.1016/0016-2361(93)90418-2 ◽

1993 ◽

Vol 72 (10) ◽

pp. 1419-1427 ◽

Cited By ~ 10

Author(s):

John Boyle ◽

Armistead Russell ◽

Shi-Chune Yao ◽

Qian Zhou ◽

James Ekmann ◽

...

Keyword(s):

Nitrogen Oxides ◽

Radical Species ◽

Combustion Gases ◽

Molecular Radical

Download Full-text

A computational investigation of the equilibrium geometries, energetics, vibrational frequencies, infrared intensities and Raman activities of C2O y (y = 3, 4) species

Molecular Physics ◽

10.1080/00268976.2020.1837404 ◽

2020 ◽

pp. e1837404

Author(s):

Brian C. Ferrari ◽

Chris J. Bennett

Keyword(s):

Vibrational Frequencies ◽

Computational Investigation ◽

Infrared Intensities ◽

Equilibrium Geometries

Download Full-text