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		<doi>10.1016/j.cplett.2021.138845</doi>
		<issn>0009-2614</issn>
		<citationkey>CorreaAlbeBarrAqui:2021:AbInCa</citationkey>
		<title>Long-range strength and anisotropies of molecule-molecule interactions: Ab initio calculations, spherical harmonics expansions, and the second virial coefficient for the H2&#8943;F2 gaseous mixture</title>
		<year>2021</year>
		<month>Sept.</month>
		<typeofwork>journal article</typeofwork>
		<secondarytype>PRE PI</secondarytype>
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		<author>Correa, Eberth,</author>
		<author>Albernaz, Alessandra F.,</author>
		<author>Barreto, Patrícia Regina Pereira,</author>
		<author>Aquilanti, Vincenzo,</author>
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		<group>COPDT-CGIP-INPE-MCTI-GOV-BR</group>
		<affiliation>Universidade de Brasília (UnB)</affiliation>
		<affiliation>Universidade de Brasília (UnB)</affiliation>
		<affiliation>Instituto Nacional de Pesquisas Espaciais (INPE)</affiliation>
		<affiliation>Consiglio Nazionale delle Ricerche</affiliation>
		<electronicmailaddress>eberth@unb.br</electronicmailaddress>
		<electronicmailaddress>albernaz@unb.br</electronicmailaddress>
		<electronicmailaddress>patricia.barreto@inpe.br</electronicmailaddress>
		<electronicmailaddress>vincenzoaquilanti@yahoo.it</electronicmailaddress>
		<journal>Chemical Physics Letters</journal>
		<volume>779</volume>
		<pages>e138845</pages>
		<secondarymark>A2_ODONTOLOGIA A2_INTERDISCIPLINAR A2_ENGENHARIAS_III A2_ENGENHARIAS_II A2_CIÊNCIAS_AGRÁRIAS_I B1_QUÍMICA B1_MEDICINA_II B1_MEDICINA_I B1_MATERIAIS B1_FARMÁCIA B1_ENGENHARIAS_IV B1_CIÊNCIAS_BIOLÓGICAS_II B1_CIÊNCIAS_BIOLÓGICAS_I B1_CIÊNCIA_DE_ALIMENTOS B1_BIOTECNOLOGIA B1_BIODIVERSIDADE B1_ASTRONOMIA_/_FÍSICA B2_ENSINO</secondarymark>
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		<contenttype>External Contribution</contenttype>
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		<keywords>Pirani et al. model, Potential energy surfaces, Quantum chemistry, Van der Waals systems.</keywords>
		<abstract>The analytical representation of intermolecular interactions combines dynamical and structural viewpoints, utilizing a spherical harmonics expansion based on high-level ab initio generated stereodirected configurations. The potential energy surface of the H2&#8943;F2 system is built by a number of selected cuts (leading configurations); the best fits of their dependence on the intermolecular distance are phenomenologically represented by the Pirani et al. potential functions. The quality of the representation is validated by accurate calculations of a property of the gaseous mixture, the second virial coefficient, in a range of temperatures. Convergence is demonstrated by comparison with elaborate semiempirical approaches.</abstract>
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		<language>en</language>
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