1,721,004 research outputs found
Erratum: Implementation Of Pseudopotential In The G3 Theory For Molecules Containing First-, Second-, And Non-transition Third-row Atoms (journal Of Chemical Physics (2011) 135 (034106))
No full text[No abstract available]13521Pereira, D.H., Ramos, A.F., Morgon, N.H., Custodio, R., (2011) J. Chem. Phys., 135, p. 034106. , 10.1063/1.360924
Quantum Theoretical Model For The Physical Adsorption Of He By Solid Xe [modelo Teórico Quântico Para O Processo De Adsorção Física]
No full textThis article introduces a simplified model for the theoretical study of the physical adsorption process of gaseous He on the planes (100) and (111) of the solid Xe matrix, whose crystalline structure is face centered cubic (fcc). The Ab initio calculations were carried out at the MP2 level of theory employing basis sets obtained through the Generator Coordinate Method, where the core electrons were represented by a pseudopotential. The calculated adsorption energies for the (100) and (111) faces are 5,39 and 4,18 kJ/mol, respectively. This simplified model is expected to be suitable for treating complex systems of applied interest.213259262Richter, E., Harder, K., Knoblauch, K., Jüntgen, H., (1984) Chemg. Tech., 56, p. 684Jüntgen, H., (1986) Fuel, 65, p. 1436Sircar, S., Golden, T.C., Rao, M., (1996) Carbon, 34, p. 1Rao, M., Sircar, S., (1993) Separation Science and Technology, 28, p. 1837Ricca, F., Pisani, C., Garrone, E., Adsorption-Desorption Phenomena (1971) Proc. 2nd Intern. Conf., p. 111Greg, S.J., Sing, K.S.W., (1982) Adsorption Surface Area and Porosity, 2nd. Ed., , Academic Press, Inc, LondonFreindorf, M., Gao, J., (1996) J. Comp. Chem., 17, p. 386Custodio, R., Goddard, J.D., Giordan, M., Morgon, N.H., (1992) Can. J. Chem., 70, p. 580Custodio, R., Giordan, M., Morgon, N.H., Goddard, J.D., (1992) Int. J. Quantum Chem., 42, p. 411Mohallem, J.R., Dreizler, R.M., Trsic, M., (1986) Int. J. Quantum Chem. Symp., 20, p. 45Mohallem, J.R., (1989) Z. Physik D, 3, p. 339Hay, P.J., Wadt, W.R., (1985) J. Chem. Phys., 82, p. 70Frisch, M.J., Trucks, G.W., Head-Gordon, M., Gill, P.M.W., Wong, M.W., Foresman, J., Johnson, B.G., Pople, J.A., (1994) Gaussian/94 - Revision D.2, , Gaussian, Inc.Pittsburgh PASilva, A.F., Costa, H.F.M., Trsic, M., (1989) Mol. Phys., 68, p. 433Morgon, N.H., Custodio, R., Riveros, J.M., (1995) Chem. Phys. Letters, 235, p. 436Morgon, N.H., Custodio, R., Tosles, J.G.R., Taft, C.A., (1995) J. Molec. Struct. (THEOCHEM), 335, p. 11Morgon, N.H., Linnert, H.V., Riveros, J.M., (1995) J. Phys. Chem., 99, p. 11667Raff, L.M., (1990) J. Chem. Phys., 93, p. 3160Steele, W.A., (1974) The Interaction of Gases with Solid Surfaces, p. 13. , Pergamon Press. OxfordLondonHalgren, T.A., (1992) J. Amer. Chem. Soc., 114, p. 7827Boys, S.F., Bernardi, F., (1970) Mol. Phys., 19, p. 55
Theoretical Calculations Of The Proton Affinities Of N-alkylamines Using The Oniom Method [cálculos Teóricos De Afinidades Por Próton De N-alquilaminas Usando O Método Oniom]
No full textThe ONIOM method was used to calculate the proton affinities (PA) of n-alkylamines (CnH2n+1NH2, n = 3 to 6, 8, 10, 12, 14, 16 and 18). The calculations were carried out at several levels (HF, MP2, B3LYP, QCISD(T), ...) using Pople basis sets and at the QCISD(T) level using basis sets developed by the generator coordinate method (GCM) and adapted to effective core potentials. PAs were also obtained through the GCM and high level methods, like ONIOM[QCISD(T)/6-31+G(2df,p):MP2/6-31G+G(d,p))//ONIOM[MP2/6-31+G(d,p):HF/6-31G]. The average error using the GCM, with respect to experimental data, was 3.4 kJ mol -1.292187193Svensson, M., Humbel, S., Froese, R.D.J., Matsubara, T., Sieber, S., Morokuma, K., (1996) J. Phys. Chem., 100, p. 19357Urban, M., Noga, J., Cole, S.J., Bartlett, R.J., (1985) J. Chem. Phys., 83, p. 4041Pople, J.A., Head-Gordon, M., Raghavachari, K., (1987) J. Chem. Phys., 87, p. 5968Froese, R.D.J., Morokuma, K., (1999) J. Phys. Chem. 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Enthalpies Of Formation Of Phosphorus And Oxygen Compounds Determined By The Correlation Consistent Composite Approach
No full textThe heats of formation of small molecules (O 2, O 3, P 2, P 4, PO, PO 2, PO 3, P 2O, P 2O 2, and P 4O 6) have been determined by a modified version of the correlation consistent composite approach (ccCA). The equilibrium geometries and vibrational frequencies were computed via density functional theory, using the M06-2X exchange-correlation functional and 6-31G(2df,p) basis sets. The original methodology requires CCSD(T) energy, which now is obtained by CR-CCSD(T)-L method. The theoretical heats of formation, whose accuracy is estimated as ranging from ±4 to ±10 kJ mol -1, are closer to the available experimental data, but O 3 and P 4O 6 are exceptions, exceed the desired value of ±10 kJ mol -1. The ccCA result for ozone (159.2 kJ mol -1) shows a deviation in comparison to experimental data (142.67 ± 1.7 kJ mol -1), but it is closer to the calculated value 154.0 kJ mol -1 by the high-level quantum chemical calculation (W1U; Janoschek and Fabian, J. Mol. Struct. 2006, 780-781, 80). The value of heat formation to P 4O 6 was estimated to be -1706.3 kJ mol -1. This value is quite different of experimental data, and additional studies are needed to understand this deviation. © 2012 Wiley Periodicals, Inc. Products obtained from reactions between oxygen atoms and phosphorous compounds can be useful for many applications such as laser systems, catalysts, involving ligands in asymmetric metal catalysis, and so forth. So, the acquisition of quantitative characteristics for electronic structure of these compounds is very useful. The thermochemical parameters, such as free energy, heat, and entropy of formation, are the essential properties for the determination of the strength of the chemical bonds associated with these molecular systems. Copyright © 2012 Wiley Periodicals, Inc.1121932563260Luehr, S., Holz, J., Boerner, A., (2011) Chem. Catal. Chem., 3, p. 1708Braga, A.A.C., Morgon, N.H., Ujaque, G., Maseras, F., (2005) J. Am. Chem. 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Potential Energy Surface For The Photoelectron Spectrum Of [ch3ohbr]-
No full textA high level theoretical methodology that makes use of pseudopotentials coupled with the generator coordinate method to develop an appropriate valence basis set has been applied to the characterization of the ion and neutral surface relevant to the photoelectron spectrum of the [CH3OHBr]-ion. The threshold wavelength for vertical photodetachment is predicted at 310.6 nm and the adiabatic threshold wavelength at 312.5 nm, in excellent agreement with the reported onset at 309 ± 1.3nm [J. Phys. Chem. A, 101 (1997) 2371]. The calculated binding energy for (CH3OH)Br- is predicted to be 57.6 kJ mol-1, in close agreement with the most recent experimental determination by high pressure mass spectrometry of 60.7 kJ mol-1. Furthermore, our calculations show that if the experimental threshold photodetachment corresponds to the vertical process, excellent agreement is observed between the dissociation energy of (CH3OH)Br- derived from the spectroscopic and mass spectrometric experiments. © 2001 Elsevier Science B.V.539135143Boesl, U., Knott, W.J., (1998) Mass Spectrom. Ver. 17, 17, p. 275Wenthold, P.G., Lineberger, W.C., (1999) Acc. Chem. Res., 32, p. 597Wetzel, D.M., Brauman, J.I., (1987) Chem. Rev., 87, p. 607Markovich, G., Pollack, S., Giniger, R., Cheshnovsky, O.J., (1994) J. Chem. Phys., 101, p. 9344Bässmann, C., Boesl, U., Yang, D., Dreshler, G., Schlag, E.W., (1996) Int. J. Mass Spectrom. Ion Process., 159, p. 153Moylan, C.R., Dodd, J.A., Han, C.-C., Brauman, J.I., (1987) J. Chem. Phys., 86, p. 5350Mihalick, J.E., Gatev, G.G., Brauman, J.I., (1996) J. Am. Chem. Soc., 118, p. 12424Bradforth, S.E., Arnold, D.W., Metz, R.B., Weaver, A., Neumark, D.M., (1991) J. Phys. Chem., 95, p. 8066Yang, Y., Linnert, H.V., Riveros, J.M., Williams, K.R., Eyler, J.R., (1997) J. Phys. Chem. A, 101, p. 2371Kamashita, K., Morokuma, K., (1990) J. Chem. Phys., 93, p. 3716Wladkowski, B.D., East, A.L.L., Mihalick, J.E., Allen, W.D., Brauman, J.I., (1994) J. Chem. Phys., 100, p. 2058Curtiss, L.A., Raghavachari, K., Trucks, G.W., Pople, J.A., (1991) J. Chem. Phys., 94, p. 7221Stevens, W.J., Basch, H., Krauss, M., (1984) J. Chem. Phys., 81, p. 6026Morgon, N.H., (1998) J. Phys. Chem. A, 102, p. 2050Custodio, R., Giordan, M., Morgon, N.H., Goddard, J.D., (1992) Int. J. Quantum Chem., 42, p. 411Morgon, N.H., Linnert, H.V., Souza, L.A.G., Riveros, J.M., (1997) Chem. Phys. Lett., 275, p. 457Morgon, N.H., Riveros, J.M., (1998) J. Phys. Chem. A, 102, p. 10399Frisch, M.J., Trucks, G.W., Schlegel, H.B., Gill, P.M.W., Johnson, B.G., Robb, M.A., Cheeseman, J.R., Pople, J.A., (1995) GAUSSIAN 94, Revision D.2, , Gaussian, Pittsburgh PASchmidt, M.W., Baldridge, K.K., Boatz, J.A., Gordon, S.T.E.M.S., Jensen, J.H., Koseki, S., Matsunaga, N., Montgomery, J.A., (1993) J. Comput. Chem., 14, p. 1347NIST Standard Reference Database Number 69 - November 1998 Release, , http://webbok.nist.gov/chemistryTanabe, F.K.J., Morgon, N.H., Riveros, J.M., (1996) J. Phys. Chem., 100, p. 2862Bogdanov, B., Peschke, M., Tonner, D.S., Szulejko, J.E., McMahon, T.B., (1999) Int. J. Mass Spectrom., 185-186, p. 707Hiraoka, K., Yamabe, S., (1991) Int. J. Mass Spectrom. Ion Process., 109, p. 133Blondel, C., Cacciani, P., Delsart, C., Trainham, R., (1989) Phys. Rev. A, 40, p. 3698Lias, S.G., Bartmess, J.E., Liebman, J.F., Holmes, J.L., Levin, R.D., Mallard, W.G., (1988) J. Phys. Chem. Ref. Data Suppl., 17, p. 1Schulz, P.A., Mead, R.D., Jones, P.L., Lineberger, W.C., (1982) J. Chem. Phys., 77, p. 1153Bartmess, J.E., Scott, J.A., McIver R.T., Jr., (1979) J. Am. Chem. Soc., 101, p. 6047Ervin, K.M., Gronert, S., Barlow, S.E., Gilles, M.K., Harrison, A.G., Bierbaum, V.M., DePuy, C.H., Ellison, G.B., (1990) J. Am. Chem. Soc., 112, p. 575
A Method For The Determination Of The Hartree-fock Limit: Application To Closed-shell Atoms
No full textA procedure based on the discretized version of the generator coordinate Hartree-Fock method is introduced to reach the Hartree-Fock SCF limit. The method represents a simple and efficient operation to reach a high level of accuracy of electronic energy. Problems of linear dependence and local minima of energy are controlled. Results for some closed-shell atoms are presented. © 1997 Elsevier Science B.V.39402/03/1595100Froese-Fischer, C., (1977) The Hartree-Fock Method for Atoms, , Wiley, New YorkRoothaan, C.C.J., (1951) Rev. Mod. Phys., 23, p. 69Roothaan, C.C.J., (1960) Rev. Mod. Phys., 32Koga, T., Watanabe, S., Takkar, A.J., (1995) Int. J. Quantum Chem., 54, p. 261Koga, T., Watanabe, S., Kanayama, K., Yasuda, R., Takkar, A.J., (1995) J. Chem. Phys., 103, p. 3000Bunge, C.F., Barrientos, J.A., Bunge, A.V., Cogordan, J.A., (1992) Phys. Rev. A, 46, p. 3691Bunge, C.F., Barrientos, J.A., Bunge, A.V., (1993) At. Data Nucl. Data Tables, 53, p. 113Mohallem, J.R., Dreizier, R.M., Trsic, M., (1986) Int. J. Quantum Chem. Symp., 20, p. 45Mohallem, J.R., (1992) Chem. Phys. Lett., 195, p. 457Löwdin, P.-O., (1970) Adv. Quantum Chem., 5, p. 185Mohallem, J.R., (1986) Z. Phys. D, 3, p. 339Neider, J.A., Mead, R., (1965) Comput. J., 7, p. 308Vetterling, W.T., Teukolsky, S.A., Press, W.H., Flannery, B.P., (1985) Numerical Recipes: The Art of Scientific Computing, , Cambridge University Press, New YorkCustodio, R., Giordan, M., Morgon, N.H., Goddard, J.D., (1992) Int. J. Quantum Chem., 42, p. 411Raffenetti, R.C., (1973) J. Chem. Phys., 59, p. 593
Theoretical Study Of The Gas-phase Reaction: Sf6 + Co + → Sf5 + + Fco
Get PDFTheoretical calculations using effective core potential (ECP) based methods were performed for a large number of molecular systems related to SF 6. Hartree-Fock (HF), MP2 and QCISD(T) methods were used. The quantities computed include equilibrium molecular geometries, bond dissociation energies, and adiabatic ionization energies. Where possible these quantities are compared with information available in the literature. The equilibrium geometries produced using the ECP-based methods are in very good agreement with structures reported in the literature. For the various energy differences, corresponding to the processes listed above, the ECP-based energies reproduce the trends. In addition to calculations on individual molecules, the reaction of SF6 with CO+ was studied. The first objective was to locate the reactant ion-molecule complex, the transition state, and the product ion-molecule complex for each of these systems. In this reaction neither a transition state nor a reactant ion-molecule complex could be located using HF-based forces and energies, reaction seemed to pass without a barrier to SF5 + + FCO. The use of a CASSCF(7,7)/B0 method was required to find the reactant ion-molecule complex. Finally more detailed studies were made of how the energy and charge distribution change as the reaction proceeds from reactants to products. It was observed that the reaction SF6 + CO+ → SF5 + + FCO occurs via F- abstraction, with the electronic energy barrier of 103.86 kJ mol-1. ©2008 Sociedade Brasileira de Química.1917480Kennedy, R.A., Mayhew, C.A., Thomas, R., Watts, P., (2003) Inter. J. Mass Spectrom, 223, p. 627Chim, R.Y.L., Kennedy, R.A., Tuckett, R.P., (2003) Chem. Phys. Lett, 367, p. 697Anglada, J.M., (2004) J. Am. Chem. Soc, 126, p. 9809Penteado, J.C.P., Seoud, O.A.E., Carvalho, L.R.F., (2006) Quim. Nova, 29, p. 1038SF6 Emission Reduction Partnership for Electric Power Systems, , http://www.epa.gov/highgwp/electricpower-sf6, Accessed on August 9, 2006Atterbury, C., Kennedy, R.A., Mayhew, C.A., Tuckett, R.P., (2001) Phys. Chem. Chem. Phys, 3, p. 1949Giroldo, T., Xavier, L.A., Riveros, J.M., (2004) Angew. Chem., Int. Ed, 43, p. 3588Jarvis, G.K., Kennedy, R.A., Mayhew, C.A., Tuckett, R.P., (2000) J. Phys. Chem. A, 104, p. 10766Jarvis, G.K., Kennedy, R.A., Mayhew, C.A., (2001) Int. J. Mass Spectrom, 205, p. 257Kennedy, R.A., Mayhew, C.A., (2001) Int. J. Mass Spectrom, 206, pp. AR1Chim, R.Y.L., Kennedy, R.A., Zhou, R.P.T.W.D., Collins, D.J., Hatherly, P.A., (2001) J. Phys. Chem. A, 105, p. 8403Kennedy, R.A., Mayhew, C.A., (2001) Phys. Chem. Chem. Phys, 3, p. 5511Atterbury, C., Critchley, A.D.J., Kennedy, R.A., Mayhew, C.A., Tuckett, R.P., (2002) Phys. Chem. Chem. Phys, 4, p. 2206Basta, R.B. G. Harvey, A. M. A.Ernst, R. D.J. Am. Chem. Soc. 2005, 127, 11924Custodio, R., Giordan, M., Morgon, N.H., Goddard, J.D., (1992) Int. J. Quantum Chem, 42, p. 411Custodio, R., Goddard, J.D., Giordan, M., Morgon, N.H., (1992) Can. J. Chem, 70, p. 580Morgon, N.H., (1998) J. Phys. Chem, 102, p. 2050Morgon, N.H., Argenton, A.B., Silva, M.L.P., Riveros, J.M., (1997) J. Am. Chem. Soc, 119, p. 1708Morgon, N.H., Riveros, J.M., (1998) J. Phys. Chem. A, 102, p. 10399Morgon, N.H., (2006) Int. J. Quantum Chem, 106, p. 2658Stevens, W.J., Basch, H., Kraus, M., (1984) J. Chem. Phys, 81, p. 6026Morgon, N.H., Custodio, R., Riveros, J.M., (1995) Chem. Phys. Lett, 235, p. 436Gaussian 98 Revision A.7, Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Zakrzewski, V. G, Jr, J. A. M, Stratmann, R. E, Burant, J. C, Dapprich, S, Millam, J. M, Daniels, A. D, Kudin, K. N, Strain, M. C, Farkas, O, Tomasi, J, Barone, V, Cossi, M, Cammi, R, Mennucci, B, Pomelli, C, Adamo, C, Clifford, S, Ochterski, J, Petersson, G. A, Ayala, P. Y, Cui, Q, Morokuma, K, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Cioslowski, J, Ortiz, J. V, Baboul, A. G, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Gomperts, R, Martin, R. L, Fox, D. J, Keith, T, Al-Laham, M. A, Peng, C. Y, Nanayakkara, A, Gonzalez, C, Challacombe, M, Gill, P. M. W, Johnson, B. G, Chen, W, Wong, M. W, Andres, J. L, Head-Gordon, M, Replogle, E. S, Pople, J. A, Gaussian Inc, Pittsburgh PA, 1998Irikura, K.K., (1995) J. Chem. Phys, 102, p. 5357Bauschlicher Jr., C.W., Ricca, A., (1998) J. Phys. Chem. A, 102, p. 4722Gonzales, C., Schlegel, H.B., (1989) J. Chem. Phys, 90, p. 2154Eyring, H., (1935) J. Chem. Phys, 3, p. 107Truhlar, D.G., Hase, W.L., Hynes, J.T., (1983) J. Phys. Chem, 87, p. 2264Tsang, W., Herron, J.T., (1992) J. Chem. Phys, 96, p. 427
Electron Affinity Of Xnge(ome)3-n Radicals (x=h, F; N=0-2) And The Ge-h Bond Dissociation Energy
No full textThe recent observation of a number of gas-phase germyl anions of the type XnGe(OMe)3-n - (X=H, F; n=0-2), suggests that these species are very stable and relatively unreactive in ion/molecule reactions. We report the electron affinity of the corresponding XnGe(OME)3-n radicals calculated at the QCISD(T) level using basis sets developed by the generator coordinate method and adapted to effective core potentials. These calculations show the electron affinity increasing in the order GeH3 (1.55 eV)<H2GeOMe (1.75 eV)<HGe(OMe)2 (1.95 eV)<Ge(OMe)3 (2.32 eV)<FGe(OMe)2 (2.67 eV)<F2GeOMe (3.12 eV), and are estimated to be within 0.10-0.15 eV (for the radicals at the upper end) of the true adiabatic values. Ge-H bond energies have also been calculated for some of the simpler systems and the 81.1 kcal mol-1 BDE0 K calculated for H3Ge-H is in very good agreement with the recommended experimental value of 82±2 kcal mol-1. © 2001 Elsevier Science B.V.210-211173180Colomer, E., Corriu, R., (1978) Chem. Commun., p. 435Mochida, K., Suzuki, H., Nanba, M., Kugita, T., Yokoyama, Y., (1995) J. Organomet. Chem., 499, p. 83Yokoyama, Y., Mochida, K., (1998) Chem. Commun., p. 1093Yokoyama, Y., Mochida, K., (1998) Synlett, p. 37Li, H., Yaghi, O.M., (1998) J. Am. Chem. Soc., 120, p. 10569Cascales, C., Gutiérrez-Puebla, E., Monge, M.A., Ruíz-Valero, C., (1998) Angew. Chem. Int. Ed., 37, p. 129O'Keeffe, M., Yaghi, O.M., (1999) Chem. Eur. J., 5, p. 2796Downie, C., Tang, Z., Guloy, A.M., (2000) Angew. Chem. Int. Ed., 39, p. 337Fässler, T.F., Muhr, H.J., Hunziker, M., (1998) Eur. J. Inorg. Chem., p. 1433Kircher, P., Huttner, G., Heinze, K., Renner, G., (1998) Angew. Chem. Int. 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Computation In Theoretical Chemistry: Technical Informations [computação Em Química Teórica: Informações Técnicas]
No full textThe purpose of this work is to demonstrate the usefulness of low cost high performance computers. It is presented technics and software packages used by computational chemists. Access to high-performance computing power remains crucial for many computational quantum chemistry. So, this work introduces the concept of PC cluster, an economical computing plataform.245676682Morgon, N.H., Custódio, R., Riveros, J.M., (1995) Chem. Phys. Lett., 235, p. 436Morgon, N.H., Argenton, A.B., Silva, M.L.P., Riveros, J.M., (1997) J. Amer. Chem. Soc., 119, p. 1708Morgon, N.H., Riveros, J.M., (1999) J. Chem. Phys. A, 102, p. 10399Morgon, N.H., Xavier, L.A., Riveros, J.M., (2000) Int. J. Mass Spectrom., 196, p. 363Frisch, M.J., (1994) Gaussian/94 - Revision D.2, , Gaussian Inc. - Pittsburgh PAFreitas, L.C.G., (1999) Quim. Nova, 22, p. 293Møller, C., Plesset, M.S., (1934) Phys. Rev., 46, p. 618Hohenberg, P., Kohn, W., (1964) Phys. Rev., 136, pp. B864Kohn, W., Sham, L.J., (1965) Phys. 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Application Of Ccsd(t)/(ecp + Gcm) For Studying Gas-phase Electron And Proton Affinities
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