An improved determination of the molecular dipole moment of HFC-134a: microwave Stark spectra and ab initio calculations

Physical Chemistry Chemical Physics ◽

10.1039/b300260h ◽

2003 ◽

Vol 5 (8) ◽

pp. 1519-1523 ◽

Author(s):

Cristina Puzzarini ◽

Luca Dore ◽

Lino Cludi ◽

Gabriele Cazzoli

Keyword(s):

Dipole Moment ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Dipole ◽

Molecular Dipole Moment ◽

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Determination of the molecular dipole moment of bromofluoromethane: Microwave Stark spectra and ab initio calculations

Journal of Molecular Spectroscopy ◽

10.1016/j.jms.2006.11.004 ◽

2007 ◽

Vol 241 (1) ◽

pp. 112-115 ◽

Author(s):

Gabriele Cazzoli ◽

Cristina Puzzarini ◽

Agostino Baldacci ◽

Alessandro Baldan

Keyword(s):

Dipole Moment ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Dipole ◽

Molecular Dipole Moment

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Determination of physically justified STO basis sets for molecular dipole moment and polarizability calculations

Journal of Molecular Structure ◽

10.1016/s0022-2860(10)80033-x ◽

1994 ◽

Vol 311 ◽

pp. 233-240 ◽

Author(s):

A.B. Bolotin ◽

V.V. Kuzmenko ◽

V.V. Rossikhin ◽

E.O. Voronkov

Keyword(s):

Dipole Moment ◽

Molecular Dipole ◽

Molecular Dipole Moment

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Determination of physically justified STO basis sets for molecular dipole moment and polarizability calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(09)80061-4 ◽

1994 ◽

Vol 311 ◽

pp. 233-240 ◽

Author(s):

A.B. Bolotin ◽

V.V. Kuzmenko ◽

V.V. Rossikhin ◽

E.O. Voronkov

Keyword(s):

Dipole Moment ◽

Molecular Dipole ◽

Molecular Dipole Moment

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Experimental determination of the sign of molecular dipole moment derivatives: an infrared—visible sum frequency generation absolute phase measurement study

Chemical Physics Letters ◽

10.1016/0009-2614(90)85408-5 ◽

1990 ◽

Vol 172 (3-4) ◽

pp. 303-306 ◽

Author(s):

R. Superfine ◽

J.Y. Huang ◽

Y.R. Shen

Keyword(s):

Dipole Moment ◽

Experimental Determination ◽

Phase Measurement ◽

Sum Frequency Generation ◽

Molecular Dipole ◽

Sum Frequency ◽

Measurement Study ◽

Molecular Dipole Moment ◽

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Sources of Error and Expected Accuracy in Ab Initio One-Electron Operator Properties: The Molecular Dipole Moment

Advances in Chemical Physics ◽

10.1002/9780470143773.ch3 ◽

2007 ◽

pp. 179-209 ◽

Author(s):

Sheldon Green

Keyword(s):

Dipole Moment ◽

Ab Initio ◽

Molecular Dipole ◽

Molecular Dipole Moment ◽

Sources Of Error

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Determination of atomic point charges and point dipoles from the Cartesian derivatives of the molecular dipole moment and second moments, and from energy second derivatives of planar dimers. I. Theory

The Journal of Chemical Physics ◽

10.1063/1.456965 ◽

1989 ◽

Vol 91 (5) ◽

pp. 2949-2958 ◽

Author(s):

U. Dinur ◽

A. T. Hagler

Keyword(s):

Dipole Moment ◽

Molecular Dipole ◽

Molecular Dipole Moment ◽

Second Moments ◽

Second Derivatives ◽

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Determination of atomic point charges and point dipoles from the Cartesian derivatives of the molecular dipole moment and second moments, and from energy second derivatives of planar dimers. II. Applications to model systems

The Journal of Chemical Physics ◽

10.1063/1.456966 ◽

1989 ◽

Vol 91 (5) ◽

pp. 2959-2970 ◽

Author(s):

U. Dinur ◽

A. T. Hagler

Keyword(s):

Dipole Moment ◽

Model Systems ◽

Molecular Dipole ◽

Molecular Dipole Moment ◽

Second Moments ◽

Second Derivatives ◽

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Augmented Gaussian basis sets of triple and quadruple zeta valence quality for the atoms H and from Li to Ar: Applications in HF, MP2, and DFT calculations of molecular dipole moment and dipole (hyper)polarizability

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2007.02.003 ◽

2007 ◽

Vol 810 (1-3) ◽

pp. 103-111 ◽

Author(s):

P.A. Fantin ◽

P.L. Barbieri ◽

A. Canal Neto ◽

F.E. Jorge

Keyword(s):

Dipole Moment ◽

Dft Calculations ◽

Gaussian Basis Sets ◽

Molecular Dipole ◽

Molecular Dipole Moment ◽

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Determination of a methane intermolecular potential model for use in molecular simulations from ab initio calculations

The Journal of Chemical Physics ◽

10.1063/1.478203 ◽

1999 ◽

Vol 110 (7) ◽

pp. 3368-3377 ◽

Author(s):

Richard L. Rowley ◽

Tapani Pakkanen

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Potential Model ◽

Molecular Simulations ◽

Intermolecular Potential

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Spectroscopic Determination of the Ring-Twisting Potential Energy Function of 1,3-Cyclohexadiene and Comparison with Ab Initio Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp012170j ◽

2001 ◽

Vol 105 (45) ◽

pp. 10230-10236 ◽

Author(s):

Daniel Autrey ◽

Jaebum Choo ◽

Jaan Laane

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Function ◽

Potential Energy Function ◽

Spectroscopic Determination

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