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Collect. Czech. Chem. Commun. 1988, 53, 2214-2229
https://doi.org/10.1135/cccc19882214

Accurate evaluation of SCF and MP2 components of interaction energies. Complexes of HF, OH2, and NH3 with Li+

Małgorzata M. Szczęśniak and Steve Scheiner

Department of Chemistry and Biochemistry, Southern Illinois University, Carbondale, IL 62901, U.S.A.

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  • Ford Thomas A.: An ab initio study of the properties of some lithium-bonded complexes – Comparison with their hydrogen-bonded analogues. Journal of Molecular Structure 2013, 1044, 46. <https://doi.org/10.1016/j.molstruc.2012.11.020>
  • Adams William H., Hodges Matthew P., Wheatley Richard J., Toczy��owski Rafa�� R., Johnson Robert C., Cybulski S��awomir M.: True or false? Order is not uniquely defined in symmetry adapted perturbation theory. Journal of Molecular Structure: THEOCHEM 2002, 591, 59. <https://doi.org/10.1016/S0166-1280(02)00212-9>
  • Tsuzuki Seiji, Uchimaru Tadafumi, Mikami Masuhiro, Tanabe Kazutoshi: New Medium-Size Basis Sets To Evaluate the Dispersion Interaction of Hydrocarbon Molecules. J. Phys. Chem. A 1998, 102, 2091. <https://doi.org/10.1021/jp973467d>
  • Cybulski Slawomir M., Kendall Rick A., Chalasinski Grzegorz, Severson Mark W., Szczesniak Malgorzata M.: Ab initio study of the O2(X 3Σg−)+Ar(1S) van der Waals interaction. The Journal of Chemical Physics 1997, 106, 7731. <https://doi.org/10.1063/1.473798>
  • Sandler P., Sadlej J., Feldmann T., Buch V.: Intramolecular excitations in the H2O⋅⋅CO complex studied by diffusion Monte Carlo and ab initio calculations. The Journal of Chemical Physics 1997, 107, 5022. <https://doi.org/10.1063/1.474866>
  • Cybulski Sl/awomir M., Burcl Rudolf, Szczȩśniak Mal/gorzata M., Chal/asiński Grzegorz: Ab initio study of the O2(X 3Σ−g)+He(1S) van der Waals cluster. The Journal of Chemical Physics 1996, 104, 7997. <https://doi.org/10.1063/1.471516>
  • Cybulski Sl/awomir M., Chal/asiński Grzegorz, Szczȩśniak Mal/gorzata M.: Ab initio study of the He(1S)+CH(X 2Π) interaction. The Journal of Chemical Physics 1996, 105, 9525. <https://doi.org/10.1063/1.472820>
  • Sadlej J., Mazurek P., Liu Jun, Gam��zo V.N., Odiot S., Blain M., Flisz��r S., Delpuech A.: Ab initio calculations on the water-carbon dioxide system. Journal of Molecular Structure: THEOCHEM 1995, 337, 129. <https://doi.org/10.1016/0166-1280(95)04132-P>
  • Sadlej J., Rowland B., Devlin J. P., Buch V.: Vibrational spectra of water complexes with H2, N2, and CO. The Journal of Chemical Physics 1995, 102, 4804. <https://doi.org/10.1063/1.469528>
  • Burcl Rudolf, Chal/asiński Grzegorz, Bukowski Robert, Szczȩśniak Mal/gorzata M.: On the role of bond functions in interaction energy calculations: Ar⋅⋅⋅HCl, Ar⋅⋅⋅H2O, (HF)2. The Journal of Chemical Physics 1995, 103, 1498. <https://doi.org/10.1063/1.469771>
  • Cybulski Słwomir M.: Extended basis set calculations of the interaction energy and properties of the ammonia dimer. Chemical Physics Letters 1994, 228, 451. <https://doi.org/10.1016/0009-2614(94)00958-9>
  • Sandler P., Jung J. oh, Szczȩs̀niak M. M., Buch V.: The complex of N2 with H2O, D2O, and HDO: A combined ab initio and diffusion Monte Carlo study. The Journal of Chemical Physics 1994, 101, 1378. <https://doi.org/10.1063/1.468475>
  • Szczȩśniak M. M., Chal/asiński G., Cybulski S. M., Cieplak P.: Ab initio study of the potential energy surface of CH4-H2O. The Journal of Chemical Physics 1993, 98, 3078. <https://doi.org/10.1063/1.465050>
  • Szczȩśniak M. M., Chal/asiński G., Piecuch P.: The nonadditive interactions in the Ar2HF and Ar2HCl clusters: An ab initio study. The Journal of Chemical Physics 1993, 99, 6732. <https://doi.org/10.1063/1.465816>
  • Cybulski Sławomir M., Chałasiński Grzegorz: Perturbation analysis of the supermolecule interaction energy and the basis set superposition error. Chemical Physics Letters 1992, 197, 591. <https://doi.org/10.1016/0009-2614(92)85821-Q>
  • Scheiner Steve: On the underlying source of energetics of bending of hydrogen bonds. Journal of Molecular Structure: THEOCHEM 1992, 256, 1. <https://doi.org/10.1016/0166-1280(92)87154-R>
  • Cybulski Sl/awomir M.: Convergence properties of coupled Hartree–Fock theory of intermolecular interactions. The Journal of Chemical Physics 1992, 97, 7545. <https://doi.org/10.1063/1.463474>
  • Cybulski Sławomir M., Scheiner Steve: Comparison of Morokuma and perturbation theory approaches to decomposition of interaction energy. (NH4)+…NH3. Chemical Physics Letters 1990, 166, 57. <https://doi.org/10.1016/0009-2614(90)87050-2>
  • Dingle T. W., Huzinaga S., Klobukowski M.: Contraction of the well‐tempered Gaussian basis sets: The first‐row diatomic molecules. J Comput Chem 1989, 10, 753. <https://doi.org/10.1002/jcc.540100602>
  • Cammi Roberto, Hofmann Hans-J�rg, Tomasi Jacopo: Decomposition of the interaction energy between metal cations and water or ammonia with inclusion of counterpoise corrections to the interaction energy terms. Theoret. Chim. Acta 1989, 76, 297. <https://doi.org/10.1007/BF00529931>
  • Latajka Zdzis��aw, Scheiner Steve: Dissection of basis set superposition error at SCF and correlated levels: HF dimer. Journal of Molecular Structure: THEOCHEM 1989, 199, 9. <https://doi.org/10.1016/0166-1280(89)80038-7>
  • Scheiner Steve, Le Calve N., Romain F., Limage M.H., Novak A., Gribov L.A.: Structure and energetics of weakly bound complexes: systems incorporating NH3 and PH3. Journal of Molecular Structure: THEOCHEM 1989, 200, 117. <https://doi.org/10.1016/0166-1280(89)85048-1>
  • Chal/asiński G., Cybulski S. M., Szcze̢śniak M. M., Scheiner S.: Nonadditive effects in HF and HCl trimers. The Journal of Chemical Physics 1989, 91, 7048. <https://doi.org/10.1063/1.457322>