Structures, Potential Energy Curves, and Torsional Barrier Heights for Selected Polychlorinated Biphenyls:  A Density Functional Theory Study

Sundaram Arulmozhiraja; P. Christopher Selvin; Toshihiro Fujii

doi:10.1021/jp013558h

Structures, Potential Energy Curves, and Torsional Barrier Heights for Selected Polychlorinated Biphenyls: A Density Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp013558h ◽

2002 ◽

Vol 106 (9) ◽

pp. 1765-1769 ◽

Cited By ~ 30

Author(s):

Sundaram Arulmozhiraja ◽

P. Christopher Selvin ◽

Toshihiro Fujii

Keyword(s):

Density Functional Theory ◽

Potential Energy ◽

Polychlorinated Biphenyls ◽

Density Functional ◽

Potential Energy Curves ◽

Density Functional Theory Study ◽

Functional Theory ◽

Barrier Heights ◽

Torsional Barrier

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Ground- and excited-state diatomic bond lengths, vibrational levels, and potential-energy curves from conventional and localized Hartree–Fock-based density-functional theory

The Journal of Chemical Physics ◽

10.1063/1.1824892 ◽

2005 ◽

Vol 122 (3) ◽

pp. 034101 ◽

Cited By ~ 11

Author(s):

Andrew M. Teale ◽

David J. Tozer

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Potential Energy ◽

Density Functional ◽

Potential Energy Curves ◽

Functional Theory ◽

Bond Lengths ◽

Hartree Fock ◽

Vibrational Levels

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Density Functional Theory Study of Semiquinone Radical Anions of Polychlorinated Biphenyls in the Syn- and Anti-like Conformation

The Journal of Physical Chemistry A ◽

10.1021/jp2077193 ◽

2012 ◽

Vol 116 (6) ◽

pp. 1586-1595 ◽

Cited By ~ 1

Author(s):

Jyothirmai Ambati ◽

Yang Song ◽

Stephen E. Rankin ◽

Hans-Joachim Lehmler

Keyword(s):

Density Functional Theory ◽

Polychlorinated Biphenyls ◽

Density Functional ◽

Radical Anions ◽

Semiquinone Radical ◽

Density Functional Theory Study ◽

Functional Theory

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Density functional theory study of conformations, barriers to internal rotations and torsional potentials of polychlorinated biphenyls

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(03)00530-x ◽

2003 ◽

Vol 637 (1-3) ◽

pp. 137-153 ◽

Cited By ~ 21

Author(s):

Olga V Dorofeeva ◽

Vladimir P Novikov ◽

Natalia F Moiseeva ◽

Vladimir S Yungman

Keyword(s):

Density Functional Theory ◽

Polychlorinated Biphenyls ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Internal Rotations ◽

Torsional Potentials

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The H2CO potential energy surface: advanced ab initio and density functional theory study

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(03)00336-1 ◽

2003 ◽

Vol 634 (1-3) ◽

pp. 127-135 ◽

Cited By ~ 4

Author(s):

Abraham F Jalbout ◽

Chia M Chang

Keyword(s):

Density Functional Theory ◽

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Density Functional ◽

Energy Surface ◽

Density Functional Theory Study ◽

Functional Theory

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International Journal of Quantum Chemistry ◽

10.1002/qua.20603 ◽

2005 ◽

Vol 104 (3) ◽

pp. 342-353 ◽

Cited By ~ 2

Author(s):

Valentin Gogonea

Keyword(s):

Density Functional Theory ◽

Potential Energy ◽

Potential Energy Surface ◽

Density Functional ◽

Energy Surface ◽

Density Functional Theory Study ◽

Functional Theory

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A density functional theory study on the rearrangements of the 6-tricyclo[3.2.1.02,4]octyl cation and its isomers: a walk on the C8H11+ potential energy surface and a peek at molecular structures with AIM

ARKIVOC ◽

10.3998/ark.5550190.0002.c18 ◽

2002 ◽

Vol 2001 (12) ◽

pp. 187-197

Author(s):

Nick Henry Werstiuk ◽

Yi-Gui Wang

Keyword(s):

Density Functional Theory ◽

Potential Energy ◽

Potential Energy Surface ◽

Density Functional ◽

Energy Surface ◽

Molecular Structures ◽

Density Functional Theory Study ◽

Functional Theory

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International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1998)70:4/5<933::aid-qua39>3.0.co;2-z ◽

1998 ◽

Vol 70 (4-5) ◽

pp. 933-941 ◽

Cited By ~ 122

Author(s):

Mark E. Casida ◽

Kim C. Casida ◽

Dennis R. Salahub

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Potential Energy ◽

Cross Section ◽

Density Functional ◽

Time Dependent ◽

Potential Energy Curves ◽

Functional Theory ◽

State Potential ◽

Dependent Density

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Potential energy surfaces of actinide nuclei from a multidimensional constrained covariant density functional theory: Barrier heights and saddle point shapes

Physical Review C ◽

10.1103/physrevc.85.011301 ◽

2012 ◽

Vol 85 (1) ◽

Cited By ~ 119

Author(s):

Bing-Nan Lu ◽

En-Guang Zhao ◽

Shan-Gui Zhou

Keyword(s):

Density Functional Theory ◽

Potential Energy ◽

Saddle Point ◽

Potential Energy Surfaces ◽

Density Functional ◽

Functional Theory ◽

Barrier Heights ◽

Covariant Density Functional Theory ◽

Energy Surfaces ◽

Covariant Density

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Intrinsic Reaction Coordinate Analysis of the Activation of CH4by Molybdenum Atoms: A Density Functional Theory Study of the Crossing Seams of the Potential Energy Surfaces

Organometallics ◽

10.1021/om7007452 ◽

2008 ◽

Vol 27 (2) ◽

pp. 181-188 ◽

Cited By ~ 20

Author(s):

Zhen Guo ◽

Zhuofeng Ke ◽

David Lee Phillips ◽

Cunyuan Zhao

Keyword(s):

Density Functional Theory ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Density Functional ◽

Reaction Coordinate ◽

Intrinsic Reaction Coordinate ◽

Density Functional Theory Study ◽

Functional Theory ◽

Energy Surfaces

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Searching of potential energy curves for the benzene dimer using dispersion-corrected density functional theory

Physical Chemistry Chemical Physics ◽

10.1039/b717983a ◽

2008 ◽

Vol 10 (19) ◽

pp. 2715 ◽

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Zilvinas Rinkevicius ◽

Hans Ågren ◽

Prasenjit Seal ◽

Swapan Chakrabarti

Keyword(s):

Density Functional Theory ◽

Potential Energy ◽

Density Functional ◽

Potential Energy Curves ◽

Functional Theory ◽

Benzene Dimer

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