%0 Journal Article
%@holdercode {isadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S}
%@nexthigherunit 8JMKD3MGPCW/3ET2RFS
%@archivingpolicy denypublisher denyfinaldraft
%3 barreto.pdf
%X This study is intended as a continuation of previous experimental and theoretical works on the systems H2O-Rg, H2S-Rg, H 2O2-Rg, and H2S2-Rg, where Rg = He, Ne, Ar, Kr, Xe. For the H2O-Rg and H2S-Rg systems, molecular and atomic polarizabilities have been calculated and from them, using phenomenological correlation formulas modeling the dispersion-repulsion (van der Waals) forces, the isotropic interaction parameters have been determined and compared with experimental data from this laboratory. For the H 2O2-Rg and H2S2-Rg systems, the molecular polarizabilities have been calculated and used in correlation formulas to predict well depths and positions of van der Waals forces and a comparison made with the corresponding potential energy surfaces calculated in previous works. The approach correctly predicts the interaction parameters, except for H2O and H2O2 with the heavier rare gases. The correlation formulas have been then extended to include an attractive induction contribution accounting for the interaction between the permanent molecular dipóle moment and the instantaneous induced atomic dipole moment, to improve the predicted parameters for H2O and H2O 2-Ar, Kr and Xe. The agreement with experimental and theoretical data is improved but the predicted data still underestimate the interaction. This is probably due to the presence of a significant non van der Waals contribution to the interaction for the heavier gases, as suggested by analogy with the previously studied water-Rg case.
%@mirrorrepository sid.inpe.br/mtc-m19@80/2009/08.21.17.02.53
%8 Mar.
%N 3
%T Range and strength of intermolecular forces for van der waals complexes of the type H2Xn-Rg, with X = O, S and n=1, 2
%@secondarytype PRE PI
%K H 2S2-Rg, H2O-Rg, H2O2-Rg, H2S-Rg, Van der Waals forces.
%@usergroup administrator
%@usergroup marciana
%@usergroup simone
%@group LAP-CTE-INPE-MCT-BR
%@secondarykey INPE--PRE/
%@secondarymark B3_ASTRONOMIA_/_FÍSICA B3_BIOTECNOLOGIA B2_CIÊNCIAS_BIOLÓGICAS_I B2_CIÊNCIAS_BIOLÓGICAS_II B3_CIÊNCIAS_BIOLÓGICAS_III B1_ENGENHARIAS_II A2_ENGENHARIAS_III C_ENSINO_DE_CIÊNCIAS_E_MATEMATICA B2_FARMÁCIA A2_INTERDISCIPLINAR B3_MATEMÁTICA_/_PROBABILIDADE_E_ESTATÍSTICA B1_MATERIAIS B1_MEDICINA_I B1_MEDICINA_II B3_QUÍMICA
%@issn 0020-7608
%2 sid.inpe.br/mtc-m19@80/2010/06.01.17.56.46
%@affiliation Instituto Nacional de Pesquisas Espaciais (INPE)
%@affiliation Dipartimento di Chimica, Universita di Perugia, 06123 Perugia, Italy
%@affiliation Dipartimento di Chimica, Universita di Perugia, 06123 Perugia, Italy
%@affiliation Dipartimento di Chimica, Universita di Perugia, 06123 Perugia, Italy
%@affiliation Dipartimento di Chimica, Universita di Perugia, 06123 Perugia, Italy
%@affiliation Instituto de Física, Universidade Estadual de Goiás, CP04455, Anápolis, GO, CEP, Brazil
%B International Journal of Quantum Chemistry
%P 777-786
%4 sid.inpe.br/mtc-m19@80/2010/06.01.17.56
%@documentstage not transferred
%D 2010
%V 110
%@doi 10.1002/qua.22127
%A Barreto, P. R. P.,
%A Palazzetti, F.,
%A Grossi, G.,
%A Lombardi, A.,
%A Maciel, G. S.,
%A Vilela, A. F. A.,
%@dissemination WEBSCI; PORTALCAPES; COMPENDEX.
%@area FISPLASMA