Investigation of strength and nature of the weak intermolecular bond in NH2 radical-noble gas atom adducts and evaluation of their basic spectroscopic features

• Published in: Chemical physics letters 2021-04, Vol.769, p.138386, Article 138386
• Main Authors: Ferreira de Menezes, Rafael, Machado de Macedo, Luiz Guilherme, Lopes Martins, João Batista, Pirani, Fernando, Gargano, Ricardo
• Format: Article
• Language: English
• Subjects: Amino-noble gas complexes; Charge transfer; Lifetime; Non-covalent interaction; Rovibrational energies
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2021.138386

[Display omitted] •A series of methodologies is employed to investigate the NH2-Ng complexes.•Lifetime study shows that NH2-Ng (except He) are stable in the 200–500 K range.•Charge transfer results show that Ng is weakly polarized in the NH2 presence.•SAPT and NCI data reveal that NH2-Ng are linked by non-covalent interaction. The NH2-Ng intermolecular interactions are characterized exploiting a combined theoretical-phenomenological approach that suggests the use of effective interaction potential energy curves for the evaluation of fundamental spectroscopic properties of the formed weakly bound adducts. Lifetime studies reveal that, with the exception of NH2-He, all other compounds are considered stable in the 200–500 K temperature range. CCSD(T)/aug-cc-pVTZ calculations and NBO analysis suggest that induction-polarization interaction contribution plays a limited role and that charge transfer is small and appreciable only in complexes formed by the heavier Ng. SAPT0 and NCI analyses confirm that NH2-Ng systems are held together by van der Waals forces.