CORRELATION EFFECTS IN THE ALTERNANT MOLECULAR ORBITAL APPROXIMATION

Correlation Effects in the Alternant Molecular Orbital Approximation

The Journal of Chemical Physics ◽

10.1063/1.1734008 ◽

1963 ◽

Vol 39 (1) ◽

pp. 23-25 ◽

Cited By ~ 14

Author(s):

William H. Adams

Keyword(s):

Molecular Orbital ◽

Correlation Effects ◽

Orbital Approximation

Resonance Stabilization Study of Some Fullerenes Cn(20 ≤ n ≤ 88): Is n = 32 a ‘Magic’ Number?

Journal of Chemical Research ◽

10.1177/174751989902300132 ◽

1999 ◽

Vol 23 (1) ◽

pp. 52-53

Author(s):

Mansour Zahedi ◽

Mohammed Al-Kobaisi (Latif)

Keyword(s):

Mass Spectrum ◽

Molecular Orbital ◽

Magic Number ◽

Resonance Stabilization ◽

Orbital Approximation ◽

Orbital Axis

A π-orbital axis vector (POAV) analysis used in Hückel molecular orbital approximation calculations indicates that the cutoff in the fullerene mass spectrum at C n ( n = 32) must naturally occur with no need to define a ‘magic’ number.

Two-dimensional hydrogen molecule and the alternant-molecular-orbital approximation

Physical Review A ◽

10.1103/physreva.33.2791 ◽

1986 ◽

Vol 33 (4) ◽

pp. 2791-2794 ◽

Cited By ~ 4

Author(s):

E. A. de Andrada e Silva ◽

I. C. da Cunha Lima ◽

A. Ferreira da Silva

Keyword(s):

Molecular Orbital ◽

Hydrogen Molecule ◽

Two Dimensional ◽

Orbital Approximation

Calculations on the electronic spectra of trans-butadiene by a semi-empirical molecular-orbital approximation

Journal of the Chemical Society (Resumed) ◽

10.1039/jr9540003455 ◽

1954 ◽

pp. 3455 ◽

Cited By ~ 5

Author(s):

Carl M. Moser

Keyword(s):

Molecular Orbital ◽

Electronic Spectra ◽

Orbital Approximation ◽

Semi Empirical

On the validity of the simplest molecular orbital approximation for H+2 bonding

Chemical Physics Letters ◽

10.1016/0009-2614(77)85171-3 ◽

1977 ◽

Vol 46 (1) ◽

pp. 95-98 ◽

Cited By ~ 17

Author(s):

H. Krüger ◽

F.S. Levin

Keyword(s):

Molecular Orbital ◽

Orbital Approximation

On the importance of correlation effects for the parameters of semi-empirical molecular orbital calculations

Theoretica Chimica Acta ◽

10.1007/bf01045580 ◽

1967 ◽

Vol 7 (3) ◽

pp. 230-235 ◽

Cited By ~ 4

Author(s):

Aage E. Hansen

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Correlation Effects ◽

Semi Empirical

Adequacy of the Molecular Orbital Approximation for Predicting Rotation and Inversion Barriers

The Journal of Chemical Physics ◽

10.1063/1.1678495 ◽

1972 ◽

Vol 57 (5) ◽

pp. 1818-1821 ◽

Cited By ~ 12

Author(s):

Leland C. Allen ◽

John Arents

Keyword(s):

Molecular Orbital ◽

Orbital Approximation ◽

And Inversion

The additivity of polarization function and electron correlation effects in ab initio molecular-orbital calculations

Chemical Physics Letters ◽

10.1016/0009-2614(82)83053-4 ◽

1982 ◽

Vol 89 (6) ◽

pp. 497-500 ◽

Cited By ~ 53

Author(s):

Ross H. Nobes ◽

Willem J. Bouma ◽

Leo Radom

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Electron Correlation ◽

Molecular Orbital Calculations ◽

Correlation Effects ◽

Polarization Function ◽

Electron Correlation Effects

Erratum: Computed Potential Curve and Spectroscopic Constants for Beryllium Oxide Ground State in Molecular Orbital Approximation

The Journal of Chemical Physics ◽

10.1063/1.1726305 ◽

1964 ◽

Vol 41 (8) ◽

pp. 2554-2554

Author(s):

M. Yoshimine

Keyword(s):

Molecular Orbital ◽

Ground State ◽

Beryllium Oxide ◽

Potential Curve ◽

Spectroscopic Constants ◽

Orbital Approximation

QM/QM docking method based on the variational finite localized molecular orbital approximation

Journal of Computational Chemistry ◽

10.1002/jcc.21100 ◽

2009 ◽

Vol 30 (5) ◽

pp. 784-798 ◽

Cited By ~ 9

Author(s):

Victor M. Anisimov ◽

Vladislav L. Bugaenko

Keyword(s):

Molecular Orbital ◽

Docking Method ◽

Orbital Approximation