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

R. L. Ellis; H. H. Jaffe; C. A. Masmanidis

doi:10.1021/ja00815a056

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 ◽

Cited By ~ 22

Author(s):

R. L. Ellis ◽

H. H. Jaffe ◽

C. A. Masmanidis

Keyword(s):

Photoelectron Spectra ◽

Overlap Method ◽

Neglect Of Differential Overlap

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 ◽

Cited By ~ 20

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

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 ◽

Cited By ~ 4

Author(s):

Carolyn M. L. Kerr ◽

Ffrancon Williams

Keyword(s):

Unpaired Electron ◽

Hydrated Electron ◽

Electron Densities ◽

Overlap Method ◽

Neglect Of Differential Overlap

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 ◽

Cited By ~ 69

Author(s):

H. L. Hase ◽

A. Schweig

Keyword(s):

Complete Neglect ◽

Overlap Method ◽

Neglect Of Differential Overlap

Photoelectron spectra of molecules. III. Ionization potentials of some cyclic hydrocarbons and their derivatives, and heats of formation and ionization potentials calculated by the MINDO[minimum neglect of differential overlap]SCF MO method

Journal of the American Chemical Society ◽

10.1021/ja00704a003 ◽

1970 ◽

Vol 92 (1) ◽

pp. 19-24 ◽

Cited By ~ 86

Author(s):

N. Bodor ◽

Michael J. S. Dewar ◽

S. D. Worley

Keyword(s):

Ionization Potentials ◽

Photoelectron Spectra ◽

Heats Of Formation ◽

Cyclic Hydrocarbons ◽

Neglect Of Differential Overlap

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):

Rare Earth ◽

Energy Levels ◽

Relativistic Correction ◽

Rare Earth Compounds ◽

Parametrization Scheme ◽

Complete Neglect ◽

Overlap Method ◽

Neglect Of Differential Overlap ◽

Orbital Exponents

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 ◽

Cited By ~ 3

Author(s):

Joanna Sadlej ◽

Zbigniew Kecki

Keyword(s):

Solutions Of Electrolytes ◽

Complete Neglect ◽

Molecule Interactions ◽

Overlap Method ◽

Neglect Of Differential Overlap

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 ◽

Cited By ~ 64

Author(s):

Kenneth B. Wiberg

Keyword(s):

Complete Neglect ◽

Overlap Method ◽

Neglect Of Differential Overlap

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 ◽

Cited By ~ 2

Author(s):

S R Accioly Canuto ◽

J D M Vyanna

Keyword(s):

Basis Set ◽

Complete Neglect ◽

Overlap Method ◽

Molecular Calculations ◽

Neglect Of Differential Overlap

ChemInform Abstract: ON THE APPLICATION OF THE INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP METHOD TO INORGANIC COMPLEXES

Chemischer Informationsdienst ◽

10.1002/chin.197425360 ◽

1974 ◽

Vol 5 (25) ◽

Author(s):

T. ZIEGLER

Keyword(s):

Inorganic Complexes ◽

Overlap Method ◽

Neglect Of Differential Overlap

INDO calculations of spin density

Australian Journal of Chemistry ◽

10.1071/ch9701333 ◽

1970 ◽

Vol 23 (7) ◽

pp. 1333 ◽

Cited By ~ 23

Author(s):

MJ Scarlett ◽

AT Casey ◽

RA Craig

Keyword(s):

Spin Density ◽

Nickel Complexes ◽

Spin Transfer ◽

Indo Calculations ◽

Substituted Pyridines ◽

Overlap Method ◽

Neglect Of Differential Overlap

Calculations of spin density on the ligand have been made by the "intermediate neglect of differential overlap" method for nickel complexes. The ligands studied are substituted pyridines and pyridine N-oxides and also benzonitrile. The agreement between theory and N.M.R. and e.s.r. measurements is superior to previous calculations. The calculations show that in all ligands except benzonitrile the direction of spin transfer is from ligand to metal.