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Kubicki, J.D., Apitz, S.E., Blake, G.A. (1995) G2 theory calculations on [H3SiO4]?, [H4]SiO4], [H3AlO4]2?, [H4AlO4]? and [H5AlO4]: Basis set and electron correlation effects on molecular structures, atomic charges, infrared spectra, and potential energies. Physics and Chemistry of Minerals, 22 (8) doi:10.1007/bf00209373

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Reference TypeJournal (article/letter/editorial)
TitleG2 theory calculations on [H3SiO4]?, [H4]SiO4], [H3AlO4]2?, [H4AlO4]? and [H5AlO4]: Basis set and electron correlation effects on molecular structures, atomic charges, infrared spectra, and potential energies
JournalPhysics and Chemistry of Minerals
AuthorsKubicki, J.D.Author
Apitz, S.E.Author
Blake, G.A.Author
Year1995 (December)Volume22
Issue8
PublisherSpringer Science and Business Media LLC
DOIdoi:10.1007/bf00209373Search in ResearchGate
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Mindat Ref. ID152318Long-form Identifiermindat:1:5:152318:2
GUID0
Full ReferenceKubicki, J.D., Apitz, S.E., Blake, G.A. (1995) G2 theory calculations on [H3SiO4]?, [H4]SiO4], [H3AlO4]2?, [H4AlO4]? and [H5AlO4]: Basis set and electron correlation effects on molecular structures, atomic charges, infrared spectra, and potential energies. Physics and Chemistry of Minerals, 22 (8) doi:10.1007/bf00209373
Plain TextKubicki, J.D., Apitz, S.E., Blake, G.A. (1995) G2 theory calculations on [H3SiO4]?, [H4]SiO4], [H3AlO4]2?, [H4AlO4]? and [H5AlO4]: Basis set and electron correlation effects on molecular structures, atomic charges, infrared spectra, and potential energies. Physics and Chemistry of Minerals, 22 (8) doi:10.1007/bf00209373
In(1995, December) Physics and Chemistry of Minerals Vol. 22 (8) Springer Science and Business Media LLC

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Kubicki, J.D., Blake, G.A., Apitz, S.E. (1997) Molecular orbital calculations for modeling acetate-aluminosilicate adsorption and dissolution reactions. Geochimica et Cosmochimica Acta, 61 (5) 1031-1046 doi:10.1016/s0016-7037(96)00399-7
Kubicki, J.D., Blake, G.A., Apitz, S.E. (1996) Molecular orbital models of aqueous aluminum-acetate complexes. Geochimica et Cosmochimica Acta, 60 (24) 4897-4911 doi:10.1016/s0016-7037(96)00285-2
Schwenke, David W. (2012) On one-electron basis set extrapolation of atomic and molecular correlation energies. Molecular Physics, 110. 2557-2567 doi:10.1080/00268976.2012.712163
Kubicki, J.D., Lasaga, A.C. (1991) Molecular dynamics simulations of pressure and temperature effects on MgSiO3 and Mg2SiO4 melts and glasses. Physics and Chemistry of Minerals, 17 (8) doi:10.1007/bf00202236
Vijay, Amrendra, Sathyanarayana, D.N. (1995) Effects of basis set and electron correlation on the structure and vibrational spectra of diborane. Journal of Molecular Structure, 351. 215-229 doi:10.1016/0022-2860(95)08817-f
Kubicki, J. D., Blake, G. A., Apitz, S. E. (1996) Ab initio calculations on aluminosilicate Q3species; implications for atomic structures of mineral surfaces and dissolution mechanisms of feldspars. American Mineralogist, 81 (7) 789-799 doi:10.2138/am-1996-7-801
Kubicki, J.D, Apitz, S.E (1999) Models of natural organic matter and interactions with organic contaminants. Organic Geochemistry, 30 (8). 911-927 doi:10.1016/s0146-6380(99)00075-3
Pecul, Magdalena, Rizzo, Antonio (2003) Raman optical activity spectra: basis set and electron correlation effects. Molecular Physics, 101. 2073-2081 doi:10.1080/0026897031000109365
Kubicki, J.D., Sykes, D. (1993) Molecular orbital calculations of vibrations in three-membered aluminosilicate rings. Physics and Chemistry of Minerals, 19 (6) doi:10.1007/bf00202975
De Proft, F., Sen, K.D., Geerlings, P. (1995) Effects of finite basis set expansion and electron correlation on the atomic shell structure from average local electrostatic potential functions. Chemical Physics Letters, 247. 154-158 doi:10.1016/0009-2614(95)01199-7
Cheng, Lan, Gauss, Jürgen, Stanton, John F. (2015) Relativistic coupled-cluster calculations on XeF6: Delicate interplay between electron-correlation and basis-set effects. The Journal of Chemical Physics, 142 (22). 224309pp. doi:10.1063/1.4922112
 
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