Ab initio CI
 calculations on free-base porphin

Yuichi Yamamoto; Takeshi Noro; Kimio Ohno

doi:10.1002/qua.560420529

Ab initio CI calculations on free-base porphin

International Journal of Quantum Chemistry ◽

10.1002/qua.560420529 ◽

1992 ◽

Vol 42 (5) ◽

pp. 1563-1575 ◽

Cited By ~ 29

Author(s):

Yuichi Yamamoto ◽

Takeshi Noro ◽

Kimio Ohno

Keyword(s):

Ab Initio ◽

Free Base ◽

Ci Calculations

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Ab initio CI calculations on ScC2H4+ ions

Chemical Physics Letters ◽

10.1016/0009-2614(90)85024-7 ◽

1990 ◽

Vol 167 (5) ◽

pp. 421-428 ◽

Cited By ~ 2

Author(s):

J.P. Sarasa ◽

J.M. Poblet ◽

J. Anglada ◽

R. Caballol

Keyword(s):

Ab Initio ◽

Ci Calculations

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AB initio hartree-fock and CI calculations on the bonding and stability of [H3CO]+ formed from [HCO]+ and H2

Journal of Molecular Structure ◽

10.1016/0022-2860(78)87012-4 ◽

1978 ◽

Vol 49 (1) ◽

pp. 131-136 ◽

Cited By ~ 3

Author(s):

Ragnar Johansen ◽

Edvin Wisløff Nilssen

Keyword(s):

Ab Initio ◽

Hartree Fock ◽

Ci Calculations

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An Ab Initio Study of Structure and Energetics of Free-Base Bonellin-Dimethylester Isomers and Transition States

Chemistry - A European Journal ◽

10.1002/(sici)1521-3765(19990104)5:1<267::aid-chem267>3.0.co;2-h ◽

1999 ◽

Vol 5 (1) ◽

pp. 267-273 ◽

Cited By ~ 6

Author(s):

Dage Sundholm ◽

Henrik Konschin ◽

Marco Häser

Keyword(s):

Ab Initio ◽

Transition States ◽

Ab Initio Study ◽

Free Base

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Low-lying electronic states of CSi-and electron affinity of CSi according to ab initio MRD-CI calculations

Journal of Physics B Atomic and Molecular Physics ◽

10.1088/0022-3700/16/14/009 ◽

1983 ◽

Vol 16 (14) ◽

pp. 2469-2484 ◽

Cited By ~ 21

Author(s):

J Anglada ◽

P J Bruna ◽

S D Peyerimhoff ◽

R J Buenker

Keyword(s):

Ab Initio ◽

Electron Affinity ◽

Electronic States ◽

Ci Calculations

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Ab initio CI calculations on the molecular structure of Sn2H4 isomers

Chemical Physics ◽

10.1016/0301-0104(89)80260-5 ◽

1989 ◽

Vol 138 (1) ◽

pp. 99-104 ◽

Cited By ~ 10

Author(s):

Antonio Márquez ◽

Gustavo G. González ◽

Javier Fernández Sanz

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Ci Calculations

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ChemInform Abstract: Ab initio Calculations on 1,2,4,5-Tetramethylenebenzene at Geometries Optimized by π-CI Calculations. Prediction of a Singlet Ground State for a Disjoint Diradical.

Chemischer Informationsdienst ◽

10.1002/chin.198651050 ◽

1986 ◽

Vol 17 (51) ◽

Author(s):

P. DU ◽

D. A. HROVAT ◽

W. T. BORDEN ◽

P. M. LAHTI ◽

A. R. ROSSI ◽

...

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Ground State ◽

Singlet Ground State ◽

Ci Calculations

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ChemInform Abstract: Ab initio SCF-Cl Calculation of Free Base Porphin and Chlorin; Theoretical Analysis on Intensities of the Absorption Spectra.

ChemInform ◽

10.1002/chin.198708044 ◽

1987 ◽

Vol 18 (8) ◽

Author(s):

U. NAGASHIMA ◽

T. TAKADA ◽

K. OHNO

Keyword(s):

Theoretical Analysis ◽

Ab Initio ◽

Absorption Spectra ◽

Free Base

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High resolution inner-shell spectroscopy and ab initio CI calculations on TiCl4 and isoelectronic moleculesElectronic supplementary information (ESI) available: All excitation energies and oscillator strengths for TiCl4, VOCl3, CrO2Cl2 and MnO3Cl, including Rydberg levels. See http://www.rsc.org/suppdata/cp/b3/b302805b/

Physical Chemistry Chemical Physics ◽

10.1039/b302805b ◽

2003 ◽

Vol 5 (13) ◽

pp. 2758 ◽

Cited By ~ 7

Author(s):

G. Fronzoni ◽

M. Coreno ◽

M. de Simone ◽

P. Franceschi ◽

C. Furlani ◽

...

Keyword(s):

High Resolution ◽

Ab Initio ◽

Oscillator Strengths ◽

Supplementary Information ◽

Excitation Energies ◽

Ci Calculations

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AB initio SCF and CI calculations of linear and bent acetylene

Chemical Physics Letters ◽

10.1016/0009-2614(70)85213-7 ◽

1970 ◽

Vol 6 (5) ◽

pp. 529-532 ◽

Cited By ~ 65

Author(s):

Wolf Ekkehard Kammer

Keyword(s):

Ab Initio ◽

Ci Calculations

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Potential energy surfaces of cyclobutadiene: ab initio SCF and CI calculations for the low-lying singlet and triplet states

Journal of the American Chemical Society ◽

10.1021/ja00484a016 ◽

1978 ◽

Vol 100 (16) ◽

pp. 5012-5017 ◽

Cited By ~ 67

Author(s):

J. A. Jafri ◽

M. D. Newton

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Triplet States ◽

Singlet And Triplet States ◽

Energy Surfaces ◽

Ci Calculations

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