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

U. Dinur; A. T. Hagler

doi:10.1063/1.456966

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 ◽

Cited By ~ 39

Author(s):

U. Dinur ◽

A. T. Hagler

Keyword(s):

Dipole Moment ◽

Model Systems ◽

Molecular Dipole ◽

Molecular Dipole Moment ◽

Second Moments ◽

Second Derivatives ◽

Derivatives Of

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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 ◽

Cited By ~ 72

Author(s):

U. Dinur ◽

A. T. Hagler

Keyword(s):

Dipole Moment ◽

Molecular Dipole ◽

Molecular Dipole Moment ◽

Second Moments ◽

Second Derivatives ◽

Derivatives Of

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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 ◽

Cited By ~ 1

Author(s):

A.B. Bolotin ◽

V.V. Kuzmenko ◽

V.V. Rossikhin ◽

E.O. Voronkov

Keyword(s):

Dipole Moment ◽

Basis Sets ◽

Molecular Dipole ◽

Molecular Dipole Moment

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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 ◽

Cited By ~ 4

Author(s):

Cristina Puzzarini ◽

Luca Dore ◽

Lino Cludi ◽

Gabriele Cazzoli

Keyword(s):

Dipole Moment ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Dipole ◽

Molecular Dipole Moment ◽

Hfc 134A

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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 ◽

Cited By ~ 2

Author(s):

A.B. Bolotin ◽

V.V. Kuzmenko ◽

V.V. Rossikhin ◽

E.O. Voronkov

Keyword(s):

Dipole Moment ◽

Basis Sets ◽

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 ◽

Cited By ~ 54

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 ◽

Absolute Phase

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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 ◽

Cited By ~ 12

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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A charge flow model for the high derivatives of the molecular dipole moment. II. Application to oxygen containing triatomics

The Journal of Chemical Physics ◽

10.1063/1.449269 ◽

1985 ◽

Vol 83 (6) ◽

pp. 2668-2675 ◽

Cited By ~ 3

Author(s):

Jeffrey L. Hylden ◽

John Overend

Keyword(s):

Dipole Moment ◽

Flow Model ◽

Molecular Dipole ◽

Molecular Dipole Moment ◽

Charge Flow ◽

A Charge ◽

Derivatives Of

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A charge flow model for the higher derivatives of the molecular dipole moment. I. The model

The Journal of Chemical Physics ◽

10.1063/1.449268 ◽

1985 ◽

Vol 83 (6) ◽

pp. 2661-2667 ◽

Cited By ~ 3

Author(s):

John Overend ◽

Jeffrey L. Hylden

Keyword(s):

Dipole Moment ◽

Flow Model ◽

Molecular Dipole ◽

Molecular Dipole Moment ◽

Higher Derivatives ◽

Charge Flow ◽

A Charge ◽

Derivatives Of

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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 ◽

Cited By ~ 57

Author(s):

P.A. Fantin ◽

P.L. Barbieri ◽

A. Canal Neto ◽

F.E. Jorge

Keyword(s):

Dipole Moment ◽

Dft Calculations ◽

Basis Sets ◽

Gaussian Basis Sets ◽

Molecular Dipole ◽

Molecular Dipole Moment ◽

Quadruple Zeta

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Effect of an electric field on a methane molecule. II. Calculation of the degeneracy splitting of the ν3 band. Expression of the second derivatives of the CH4 dipole moment and evaluation of the second derivative of the C–H bond polarizability

The Journal of Chemical Physics ◽

10.1063/1.449267 ◽

1985 ◽

Vol 83 (6) ◽

pp. 2653-2660 ◽

Cited By ~ 40

Author(s):

R. Kahn ◽

E. Cohen De Lara ◽

K. D. Möller

Keyword(s):

Dipole Moment ◽

Electric Field ◽

Methane Molecule ◽

Second Derivative ◽

Second Derivatives ◽

Bond Polarizability ◽

Derivatives Of

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