Reliable results for the Isotropic Dipole – Dipole and Triple – Dipole Dispersion Energy Coefficients for Interactions involving Formaldehyde, Acetaldehyde, Acetone, and Mono - , Di - , and Tri - Methylamine

Issue title: Computational aspects of electric polarizability calculations: Atoms, Molecules and clusters, Part I

Article type: Research Article

Authors: Kumar, Ashok^{a; b} | Meath, William J.^{b; *}

Affiliations: [a] Department of Physics, Ch. Charan Singh University, Meerut, 250004, India | [b] Department of Chemistry, University of Western Ontario, London, Ontario, N6A 5B7, Canada

Correspondence: [*] Corresponding author. E-mail: [email protected].

Abstract: Pseudo – spectral dipole oscillator strengths and excitation energies, which are discrete representations of previously developed recommended continuous dipole oscillator strength distributions(DOSDs), are presented for the ground state formaldehyde, acetaldehyde, acetone, and mono - , di - , and tri – methylamine molecules. These pseudo – DOSDs, together with previously published pseudo – DOSDs for other atoms and molecules, are used to evaluate the dipole – dipole and the triple – dipole dispersion energy coefficients for all the two – body and three - body interactions between H2CO, CH3CHO, (CH3)2CO, CH3NH2, (CH3)2 NH, and (CH3)3N, and between these molecules and forty – four other species, namely Cl2, SiH4, SiF4, CCl4, H, Li, He, Ne, Ar, Kr, Xe, SF6, HF, HCl, HBr, SO2, CS2, OCS, H2, N2, O2, NO, N2O, H2O, H2S, NH3, CO, CO2, the normal alkanes CH4, C2H6, C3H8, C4H10, C5H12, C6H14, C7H16 and C8H18, the 1-alkenes C2H4, C3H6 and C4H8, C2H2, C6H6, and the primary alcohols CH3OH, C2H5OH and C3H7OH. Results are presented explicitly for all the dipole – dipole dispersion energy coefficients and for the triple – dipole coefficients for all three -body interactions involving the H2CO, CH3CHO, (CH3)2CO, CH3NH2, (CH3)2 NH, and (CH3)3N molecules. The estimated errors in the two - body and three – coefficients are 1% and 1–2%

Keywords: (dipolar) dispersion energies, additive and non – additive interactions, amines, aldehydes, ketones, long range molecular interactions

DOI: 10.3233/JCM-2004-4308

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 4, no. 3, pp. 307-320, 2004