TY - JOUR
T1 - IYPt is a highly polar, nonlinear triatomic molecule
AU - Pichierri, Fabio
N1 - Funding Information:
The author thanks the Graduate School of Engineering of Tohoku University for support. Also, the critical comments and useful suggestions of anonymous reviewers are gratefully acknowledged.
Publisher Copyright:
© 2020 Elsevier B.V.
PY - 2020/5
Y1 - 2020/5
N2 - A quantum chemical study of the triatomic molecule IYPt, its isomers and dimer, its unimolecular decomposition and interaction with dioxygen, and its group 17 congeners is carried out. The results indicate that IYPt is a ground-state singlet with a bent geometry and a large electric dipole moment of magnitude 4.8 D. The IPtY isomer also is bent but 33.5 kcal mol−1 higher in energy whereas the isomer with the central iodine atom is unstable.
AB - A quantum chemical study of the triatomic molecule IYPt, its isomers and dimer, its unimolecular decomposition and interaction with dioxygen, and its group 17 congeners is carried out. The results indicate that IYPt is a ground-state singlet with a bent geometry and a large electric dipole moment of magnitude 4.8 D. The IPtY isomer also is bent but 33.5 kcal mol−1 higher in energy whereas the isomer with the central iodine atom is unstable.
KW - Inorganic molecules
KW - Periodic table
KW - Quantum chemistry
KW - Theoretical prediction
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U2 - 10.1016/j.cplett.2020.137307
DO - 10.1016/j.cplett.2020.137307
M3 - Article
AN - SCOPUS:85081229799
SN - 0009-2614
VL - 746
JO - Chemical Physics Letters
JF - Chemical Physics Letters
M1 - 137307
ER -