MO LCAO calculation for the porphin molecule

K. N. Solov'ev; Yu. E. Spirichev

doi:10.1007/bf00605358

MO LCAO calculation for the porphin molecule

Journal of Applied Spectroscopy ◽

10.1007/bf00605358 ◽

1974 ◽

Vol 20 (2) ◽

pp. 189-192

Author(s):

K. N. Solov'ev ◽

Yu. E. Spirichev

Keyword(s):

Lcao Calculation ◽

Porphin Molecule

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MO LCAO calculation of molecules containing two phenyl rings separated by a bridge group communication II

Journal of Structural Chemistry ◽

10.1007/bf00739239 ◽

1967 ◽

Vol 7 (1) ◽

pp. 78-82

Author(s):

L. I. Lagut-skaya

Keyword(s):

Group Communication ◽

Lcao Calculation ◽

Bridge Group ◽

Phenyl Rings

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Few-Atomic Silver Clusters in Zeolites: Ab Initio MO LCAO Calculation and Optical Spectroscopy

The Journal of Physical Chemistry B ◽

10.1021/jp001092h ◽

2000 ◽

Vol 104 (51) ◽

pp. 12105-12110 ◽

Cited By ~ 12

Author(s):

Valerij S. Gurin ◽

Nina E. Bogdanchikova ◽

Vitalii P. Petranovskii

Keyword(s):

Ab Initio ◽

Optical Spectroscopy ◽

Silver Clusters ◽

Lcao Calculation ◽

Atomic Silver ◽

Ab Initio Mo

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Cl chemisorption on the Pd(001) surface: A self-consistent LCAO calculation of electronic structure

Solid State Communications ◽

10.1016/0038-1098(81)91098-x ◽

1981 ◽

Vol 39 (11) ◽

pp. 1129-1132 ◽

Cited By ~ 3

Author(s):

H.S. Greenside ◽

D.R. Hamann

Keyword(s):

Electronic Structure ◽

Lcao Calculation ◽

Self Consistent

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The normal coordinate analysis of porphin and its derivatives based on the solution of the inverse spectral problem for porphin and Cu porphin—II. A valence force field for in-plane vibrations of the Cu porphin molecule

Spectrochimica Acta Part A Molecular Spectroscopy ◽

10.1016/0584-8539(85)80201-4 ◽

1985 ◽

Vol 41 (12) ◽

pp. 1443-1448 ◽

Cited By ~ 22

Author(s):

L.L. Gladkov ◽

K.N. Solovyov

Keyword(s):

Force Field ◽

Spectral Problem ◽

Inverse Spectral Problem ◽

Normal Coordinate Analysis ◽

Normal Coordinate ◽

Valence Force ◽

Valence Force Field ◽

Porphin Molecule ◽

Inverse Spectral

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A study of the valence state of the titanium atoms in nonstoichiometric carbides from the X-ray emission spectra and the results of an MO LCAO calculation

Journal of Structural Chemistry ◽

10.1007/bf00745207 ◽

1981 ◽

Vol 22 (2) ◽

pp. 285-288

Author(s):

�. Z. Kurmaev ◽

M. P. Butsman ◽

V. A. Trofimova ◽

V. A. Gubanov ◽

A. S. Ivanovskii ◽

...

Keyword(s):

Valence State ◽

Emission Spectra ◽

X Ray ◽

Lcao Calculation

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Self-consistent mo lcao calculation of nitrobenzene-aniline and nitrobenzene-phenol complexes

Soviet Physics Journal ◽

10.1007/bf01103217 ◽

1969 ◽

Vol 9 (6) ◽

pp. 96-97

Author(s):

V. I. Danilova ◽

S. Ya. Belomyttsev

Keyword(s):

Lcao Calculation ◽

Self Consistent

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Die WALSHsche Regel im Rahmen der MO-LCAO-Näherung III (AB2-Moleküle)

Zeitschrift für Naturforschung A ◽

10.1515/zna-1963-0409 ◽

1963 ◽

Vol 18 (4) ◽

pp. 496-504 ◽

Cited By ~ 2

Author(s):

H.-H. Schmidtke

Keyword(s):

Theoretical Basis ◽

Valence Angle ◽

Apex Angle ◽

Present Calculation ◽

Lcao Calculation ◽

The One ◽

Type Ab

In order to find an explanation for the WALSH rules on a more theoretical basis for molecules of type AB2 (non hydrides) a simple MO-LCAO calculation with SLATER-Functions of the L-shell was carried out. The results are presented as tables and graphs, which give the dependence of the one-electron energies on the valence angle. In accordance with WALSH’S rules the apex angle decreases with the number of electrons in the range of 16 to 20 valency electrons, molecules with not more than 16 valency electrons being linear.However according to the present calculation the reason for this is that with increasing number of electrons more orbitals are occupied which are lower in energy for the bent species, rather than WALSH’S explanation which lies in the increasing s-character of the πU non-bonding orbital.

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