CNDO/2 (complete neglect of differential overlap)-method for third-row molecules

Theoretica Chimica Acta ◽

10.1007/bf00526511 ◽

1973 ◽

Vol 31 (3) ◽

pp. 215-220 ◽

Author(s):

H. L. Hase ◽

A. Schweig

Keyword(s):

Complete Neglect ◽

Overlap Method ◽

Neglect Of Differential Overlap

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A modified parametrization scheme for the complete neglect of differential overlap method with relativistic correction of orbital exponents and energy levels with particular applications to rare earth compounds

The Journal of Chemical Physics ◽

10.1063/1.462813 ◽

1992 ◽

Vol 96 (6) ◽

pp. 4518-4525

Author(s):

G. S. Wu ◽

H. Ma ◽

S. H. Lin

Keyword(s):

Energy Levels ◽

Relativistic Correction ◽

Rare Earth Compounds ◽

Parametrization Scheme ◽

Complete Neglect ◽

Overlap Method ◽

Neglect Of Differential Overlap ◽

Orbital Exponents

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Modified CNDO [complete neglect of differential overlap] method. IV. Ion-molecule interactions in the acetone solutions of electrolytes

The Journal of Physical Chemistry ◽

10.1021/j100692a017 ◽

1971 ◽

Vol 75 (23) ◽

pp. 3581-3585 ◽

Author(s):

Joanna Sadlej ◽

Zbigniew Kecki

Keyword(s):

Solutions Of Electrolytes ◽

Complete Neglect ◽

Molecule Interactions ◽

Overlap Method ◽

Neglect Of Differential Overlap

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Application of the Pople-Snatry-Segal complete neglect of differential overlap method to some hydrocarbons and their cations

Journal of the American Chemical Society ◽

10.1021/ja01003a012 ◽

1968 ◽

Vol 90 (1) ◽

pp. 59-63 ◽

Author(s):

Kenneth B. Wiberg

Keyword(s):

Complete Neglect ◽

Overlap Method ◽

Neglect Of Differential Overlap

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New basis set for molecular calculations. I. A study of AHnmolecules using the complete neglect of differential overlap method of Boyd and Whitehead

Journal of Physics B Atomic and Molecular Physics ◽

10.1088/0022-3700/8/18/017 ◽

1975 ◽

Vol 8 (18) ◽

pp. 2987-2994 ◽

Author(s):

S R Accioly Canuto ◽

J D M Vyanna

Keyword(s):

Basis Set ◽

Complete Neglect ◽

Overlap Method ◽

Molecular Calculations ◽

Neglect Of Differential Overlap

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Comparative characteristics of the electronic structures of perimidine and naphthimidazoles within the framework of the CNDO-2 (complete neglect of differential overlap) method

Chemistry of Heterocyclic Compounds ◽

10.1007/bf00773228 ◽

1979 ◽

Vol 15 (5) ◽

pp. 564-567

Author(s):

A. F. Pozharskii ◽

E. N. Malysheva ◽

A. N. Suslov ◽

L. L. Popova

Keyword(s):

Electronic Structures ◽

Complete Neglect ◽

Overlap Method ◽

Neglect Of Differential Overlap

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CNDO [complete neglect of differential overlap]/2 study of NH...O hydrogen bonds in ions, zwitterions, and neutral molecules

The Journal of Physical Chemistry ◽

10.1021/j100603a006 ◽

1974 ◽

Vol 78 (10) ◽

pp. 970-980 ◽

Author(s):

R. D. Singh ◽

D. R. Ferro

Keyword(s):

Hydrogen Bonds ◽

Complete Neglect ◽

Neglect Of Differential Overlap

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Theoretical study of hyperfine coupling constants of some .sigma. radicals based on the INDO [intermediate neglect of differential overlap] method

The Journal of Physical Chemistry ◽

10.1021/j100648a018 ◽

1972 ◽

Vol 76 (4) ◽

pp. 553-564 ◽

Author(s):

M. F. Chiu ◽

B. C. Gilbert ◽

B. T. Sutcliffe

Keyword(s):

Hyperfine Coupling ◽

Theoretical Study ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Overlap Method ◽

Neglect Of Differential Overlap

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Investigation of the structure of the hydrated electron based on unpaired electron densities calculated by the INDO [intermediated neglect of differential overlap] method

The Journal of Physical Chemistry ◽

10.1021/j100669a027 ◽

1972 ◽

Vol 76 (25) ◽

pp. 3838-3842 ◽

Author(s):

Carolyn M. L. Kerr ◽

Ffrancon Williams

Keyword(s):

Unpaired Electron ◽

Hydrated Electron ◽

Electron Densities ◽

Overlap Method ◽

Neglect Of Differential Overlap

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Use of the CNDO [couple neglect of differential overlap] method in spectroscopy. XI. Photoelectron spectra

Journal of the American Chemical Society ◽

10.1021/ja00815a056 ◽

1974 ◽

Vol 96 (8) ◽

pp. 2623-2625 ◽

Author(s):

R. L. Ellis ◽

H. H. Jaffe ◽

C. A. Masmanidis

Keyword(s):

Photoelectron Spectra ◽

Overlap Method ◽

Neglect Of Differential Overlap

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Allene oxide-cyclopropanone isomerization. Low barrier pathway on the CNDO [complete neglect of differential overlap]/2 energy surface

Journal of the American Chemical Society ◽

10.1021/ja00817a052 ◽

1974 ◽

Vol 96 (10) ◽

pp. 3317-3319 ◽

Author(s):

Melvin E. Zandler ◽

Charles E. Choc ◽

Carolyn K. Johnson

Keyword(s):

Energy Surface ◽

Allene Oxide ◽

Complete Neglect ◽

Neglect Of Differential Overlap

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