An ab initio Hartree-Fock Investigation of Endohedral Sc@C82

Abstract The electronic structure of endohedral Sc@C82 with a C82 cage of C2v symmetry has been studied by ab initio Hartree-Fock (HF) calculations. The optimized position of Sc in the configuration of minimum energy is predicted to be on the two-fold axis of the fullerene cage. In the corresponding configuration Sc is above the center of a hexagon of site symmetry C2 . This structure of C2v symmetry is nearly degenerate with Cs and Ct structures with Sc slightly displaced from the center of the coordinated hexagon. The binding energy of the endohedral complex is larger than 3.55 eV. The ab initio HF data of the C2v topoisomer of the fullerene unit are compared with new experimental findings and HF results derived for the 3(C2) topoisomer of the C82 cage.

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Molecular structure and vibrational and chemical shift assignments of 3-(2-Hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-(4H)-thione by DFT and ab initio HF calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2009.01.020 ◽

2009 ◽

Vol 73 (1) ◽

pp. 212-217 ◽

Cited By ~ 38

Author(s):

Davut Avcı ◽

Yusuf Atalay ◽

Mehmet Şekerci ◽

Muharrem Dinçer

Keyword(s):

Molecular Structure ◽

Chemical Shift ◽

Ab Initio ◽

Chemical Shift Assignments ◽

Ab Initio Hf ◽

Hf Calculations

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Molecular structure, vibrational and chemical shift assignments of 8-hydroxy-1-methylquinolinium iodide hydrate by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2008.01.037 ◽

2008 ◽

Vol 71 (3) ◽

pp. 760-765 ◽

Cited By ~ 7

Author(s):

Yusuf Atalay ◽

Davut Avcı ◽

Adil Başoğlu

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Chemical Shift ◽

Ab Initio ◽

Density Functional ◽

Chemical Shift Assignments ◽

Functional Theory ◽

Hartree Fock ◽

Hf Calculations

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Molecular structure and vibrational and chemical shift assignments of (4R)-5-eno-4,7-epidioxy-3,7-O-methyl-1,2-O-(S)-trichloroethylidene-5,6,8-trideoxy-α-D-threo-1,4-furano-4,7-diulo-octose by DFT and ab initio HF calculations

Journal of Structural Chemistry ◽

10.1134/s0022476615050108 ◽

2015 ◽

Vol 56 (5) ◽

pp. 887-899

Author(s):

T. Karakurt ◽

M. Dinçer ◽

F. Çetin

Keyword(s):

Molecular Structure ◽

Chemical Shift ◽

Ab Initio ◽

Chemical Shift Assignments ◽

Ab Initio Hf ◽

Hf Calculations

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Molecular structure and vibrational bands and chemical shift assignments of 4-allyl-5-(2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione by DFT and ab initio HF calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.05.006 ◽

2010 ◽

Vol 77 (1) ◽

pp. 189-198 ◽

Cited By ~ 64

Author(s):

Tuncay Karakurt ◽

Muharrem Dinçer ◽

Ahmet Çetin ◽

Memet Şekerci

Keyword(s):

Molecular Structure ◽

Chemical Shift ◽

Ab Initio ◽

Chemical Shift Assignments ◽

Vibrational Bands ◽

Ab Initio Hf ◽

Hf Calculations

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Antimicrobial Investigation and Structural Study of 4′-Methylazobenzene-2-sulfenyl Thiocyanate by X-Ray Diffraction, DFT, and Ab Initio HF Calculations

Heteroatom Chemistry ◽

10.1002/hc.21124 ◽

2013 ◽

Vol 24 (6) ◽

pp. 502-509 ◽

Cited By ~ 1

Author(s):

Tirtha Bhattacharjee ◽

Pranjit Barman ◽

Tapan Thakuria ◽

Rupam Sarma ◽

Ranjan Dutta Kalita ◽

...

Keyword(s):

Ab Initio ◽

Structural Study ◽

X Ray Diffraction ◽

X Ray ◽

Ab Initio Hf ◽

Hf Calculations

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Recent Advances in ab initio time—dependent Hartree-Fock theory and their applications to predict nonlinear optical properties of semiconductor nanoclusters

MRS Proceedings ◽

10.1557/proc-579-169 ◽

1999 ◽

Vol 579 ◽

Author(s):

Shashi P. Karna ◽

Prakashan P. Korambath

Keyword(s):

Ab Initio ◽

Nonlinear Optical ◽

Time Dependent ◽

Basis Set ◽

Order Effects ◽

Hartree Fock ◽

Nlo Property ◽

Nlo Materials ◽

A Charge ◽

Hf Calculations

ABSTRACTRecent advancements in ab initio time-dependent Hartree-Fock (TDHF) theory have made it a technique of choice for modeling nanoscale nonlinear optical (NLO) materials from first-principles. We have used this method to study structure-NLO property relationships of GaN, GaP and GaAs clusters. The geometry of the clusters used in the study was optimized by ab initio Hartree Fock (HF) calculations with the use of even tempered Gaussian (ETG) basis set. The clusters used in this study are of the type Gam Xn (M = 1,3,4,7 and n = 1,3,4,7) where X=N, P, and As. The GamXn clusters are in a charge neutral (q = 0) state for m = n and in appropriately charged state for m ∦ n. The magnitude of the calculated (hyper)polarizabilities appears to strongly depend on the composition of the cluster. For the same composition of heteroatoms, the hyperpolarizability depends on the size as well as the geometry of the cluster. The cluster size-dependence of calculated (hyper)polarizabilities is more pronounced for the first-hyperpolarizability. β than for the polarizability, α The calculated β(–ωμ,ωl,ω2) corresponding to various second order effects shows the following trend β(–2ω; ω,ω) > β(–ω; 0, ω) >β(0;0,0).

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Molecular structure and vibrational and chemical shift assignments of 6-(2-hydroxyethyl)-2,3,4-triphenyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one by DFT and ab initio HF calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2010.11.002 ◽

2011 ◽

Vol 985 (2-3) ◽

pp. 251-260 ◽

Cited By ~ 7

Author(s):

Sibel Demir ◽

Muharrem Dinçer ◽

Emine Şahan ◽

Elif Korkusuz ◽

İsmail Yıldırım

Keyword(s):

Molecular Structure ◽

Chemical Shift ◽

Ab Initio ◽

Chemical Shift Assignments ◽

Ab Initio Hf ◽

Hf Calculations

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Molecular structure and vibrational assignment of 2-,4-,6-methylquinoline by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations

Vibrational Spectroscopy ◽

10.1016/j.vibspec.2006.05.016 ◽

2006 ◽

Vol 42 (2) ◽

pp. 325-332 ◽

Cited By ~ 11

Author(s):

Aysen E. Ozel ◽

Serda Kecel ◽

Sevim Akyuz

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Assignment ◽

Functional Theory ◽

Hartree Fock ◽

Hf Calculations

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Molecular structure and vibrational assignment of 1-[N-(2-pyridyl) aminomethylidene}-2(1H)-Naphtalenone by density functional theory (DFT) and ab initio Hartree–Fock (HF) calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.11.002 ◽

2016 ◽

Vol 152 ◽

pp. 525-529 ◽

Cited By ~ 6

Author(s):

Hasan Tanak ◽

Mehmet Toy

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Assignment ◽

Functional Theory ◽

Hartree Fock ◽

Hf Calculations

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On the Relation between Hartree-Fock- and Maximum Overlap Molecular Orbitals

Zeitschrift für Naturforschung A ◽

10.1515/zna-1977-1019 ◽

1977 ◽

Vol 32 (10) ◽

pp. 1188-1189 ◽

Cited By ~ 1

Author(s):

R. Janoschek

Keyword(s):

Ab Initio ◽

Dipole Moments ◽

Molecular Orbitals ◽

Basis Set ◽

Large Molecules ◽

Hartree Fock ◽

Overlap Method ◽

Ab Initio Hf

It is pointed out that at the level of a minimum basis set ab initio HF-SCF-MO results and those from the maximum overlap method coincide. Calculated dipole moments for a variety of large molecules of the steroid type are presented

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