Ab initio studies on polymers: torsional potential in helical sulfur chains

Chemical Physics Letters ◽

10.1016/0009-2614(87)80520-1 ◽

1987 ◽

Vol 136 (6) ◽

pp. 571-574 ◽

Author(s):

Alfred Karpfen

Keyword(s):

Ab Initio ◽

Torsional Potential

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Conformational Structure and Torsional Potential of Hexachloropropene: A Gas-Phase Electron-Diffraction and ab Initio Investigation

The Journal of Physical Chemistry ◽

10.1021/j100076a010 ◽

1994 ◽

Vol 98 (25) ◽

pp. 6293-6296 ◽

Author(s):

Kolbjoern Hagen ◽

Reidar Stoelevik ◽

Humayun Kaleem

Keyword(s):

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Conformational Structure ◽

Torsional Potential ◽

Gas Phase Electron Diffraction

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An ab initio study of the structure, torsional potential energy function, and electric properties of disilane, ethane, and their deuterated isotopomers

The Journal of Chemical Physics ◽

10.1063/1.1830437 ◽

2005 ◽

Vol 122 (5) ◽

pp. 054315 ◽

Author(s):

Cristina Puzzarini ◽

Peter R. Taylor

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Energy Function ◽

Potential Energy Function ◽

Electric Properties ◽

Ab Initio Study ◽

Torsional Potential

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An ab initio derived torsional potential energy surface for (H2O)3. II. Benchmark studies and interaction energies

The Journal of Chemical Physics ◽

10.1063/1.470701 ◽

1995 ◽

Vol 103 (3) ◽

pp. 1085-1098 ◽

Author(s):

Wim Klopper ◽

Martin Schütz ◽

Hans P. Lüthi ◽

Samuel Leutwyler

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Interaction Energies ◽

Torsional Potential

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High-Level ab Initio Calculations of Torsional Potential of Phenol, Anisole, ando-Hydroxyanisole: Effects of Intramolecular Hydrogen Bond

The Journal of Physical Chemistry A ◽

10.1021/jp993607e ◽

2000 ◽

Vol 104 (6) ◽

pp. 1332-1336 ◽

Author(s):

Seiji Tsuzuki ◽

Hirohiko Houjou ◽

Yoshinobu Nagawa ◽

Kazuhisa Hiratani

Keyword(s):

Hydrogen Bond ◽

Ab Initio Calculations ◽

Ab Initio ◽

Intramolecular Hydrogen Bond ◽

Torsional Potential ◽

Intramolecular Hydrogen ◽

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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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The torsional potential in 2,2′-bipyrrole revisited: High-level ab initio and DFT results

Chemical Physics Letters ◽

10.1016/j.cplett.2005.06.037 ◽

2005 ◽

Vol 411 (4-6) ◽

pp. 321-326 ◽

Author(s):

J.C. Sancho-Garcı́a ◽

A. Karpfen

Keyword(s):

Ab Initio ◽

Torsional Potential ◽

Ab Initio And Dft

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Ab initio investigation of conformational geometries and the torsional potential surface in perfluorodimethoxymethane

The Journal of Physical Chemistry ◽

10.1021/j100145a018 ◽

1993 ◽

Vol 97 (43) ◽

pp. 11221-11226 ◽

Author(s):

C. L. Stanton ◽

M. Schwartz

Keyword(s):

Ab Initio ◽

Potential Surface ◽

Torsional Potential

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ChemInform Abstract: Structure and Torsional Potential Function of Allylsilane: Results from MM2 and ab initio Calculations (3-21G(*)).

Chemischer Informationsdienst ◽

10.1002/chin.198645051 ◽

1986 ◽

Vol 17 (45) ◽

Author(s):

S. JUN. PROFETA ◽

R. J. UNWALLA ◽

F. K. CARTLEDGE

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Potential Function ◽

Torsional Potential ◽

Abstract Structure

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Ab initio study of the torsional potential for 9-phenylanthracene in the ground and excited states

Chemical Physics Letters ◽

10.1016/s0009-2614(03)00216-1 ◽

2003 ◽

Vol 371 (1-2) ◽

pp. 164-171 ◽

Author(s):

Ken Sakata ◽

Kimihiko Hara

Keyword(s):

Ab Initio ◽

Excited States ◽

Ab Initio Study ◽

Torsional Potential

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Ab initio molecular orbital calculation of the HONO torsional potential

The Journal of Physical Chemistry ◽

10.1021/j100296a013 ◽

1987 ◽

Vol 91 (12) ◽

pp. 3168-3171 ◽

Author(s):

J. A. Darsey ◽

Donald L. Thompson

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculation ◽

Torsional Potential

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