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Journal of Physical Chemistry A

Volumn 102, Issue 14, 1998, Pages 2466-2471

Vibrational analysis and isotope shifts of BEDT-TTF donor for organic superconductors

(2) Demiralp, Ersan a Goddard III, William A a

a California Institute of Technology (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; ELECTRON ENERGY LEVELS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; NUMERICAL METHODS; ORGANIC COMPOUNDS; SUPERCONDUCTING MATERIALS; SUPERCONDUCTIVITY;

AB INITIO CALCULATION; BISETHYLENEDITHIO TETRATHIAFULVALENE; HARTREE-FOCK METHOD; ISOTOPIC SHIFT; ORGANIC MOLECULE; ORGANIC SUPERCONDUCTOR; VIBRATIONAL ANALYSIS;

MOLECULES;

EID: 0032473757 PISSN: 10895639 EISSN: None Source Type: Journal
DOI: 10.1021/jp9728161 Document Type: Article

Times cited : (17)

References (10)

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- Demiralp, E.; Dasgupta, S.; Goddard, W. A., III. J. Am. Chem. Soc. 1995, 117, 8154.
- (1995) J. Am. Chem. Soc. , vol.117 , pp. 8154
- Demiralp, E.¹ Dasgupta, S.² Goddard III, W.A.³

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- Demiralp, E.¹ Dasgupta, S.² Goddard III, W.A.³

8
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- Gaussian, Inc.; Pittsburgh, PA
- The quantum mechanical calculations were carried out using Gaussian 92: Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J. Defrees, D. J. Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian 92, Revision B; Gaussian, Inc.; Pittsburgh, PA. 1992.
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9
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- note
- Frequency calculations were performed by using MSC-PolyGraf V3.30. This is based on PolyGraf 3.21 from Molecular Simultation Inc., San Diego. It uses a vibrational module developed by Naoki Karasawa, Siddharth Dasgupta, and William Goddard.

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