Noble gas anions: A theoretical investigation of FNgBN(-) (Ng = He-Xe)

Antoniotti  P; Borocci  S; Bronzolino  NCecchi  PGrandinetti  F

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Noble gas anions: A theoretical investigation of FNgBN(-) (Ng = He-Xe)

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Noble gas anions of general formula FNgBN(-) (Ng = He-Xe) have been investigated by MP2, coupled-cluster, and multireference-Cl calculations with correlation-consistent basis sets. These species reside in deep wells on the singlet potential energy surface and are thermodynamically stable with respect to the loss of F, F-, BN. and BN-. They are unstable with respect to Ng + FBN-, but at least for Ng = Ar, Kr, and Xe, the involved energy barriers are high enough to suggest their conceivable existence as metastable species. The stability of FNgBN- arises from the strong F--stabilization of the elusive NgBN. The character of the boron-noble gas bond passes from purely ionic for FHeBN- and FNeBN- to covalent for FXeBN-.

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2007年第40期|10144-10151|共8页
作者
Antoniotti P; Borocci S; Bronzolino NCecchi PGrandinetti F;
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作者单位

Univ Studi Turin, Dipartimento Chim Gen & Organ Applicat, I-10125 Turin, Italy;

Univ Tuscia, Dipartimento Sci Ambientali, I-01100 Viterbo, Italy;

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正文语种英语
中图分类物理化学（理论化学）、化学物理学;
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ELECTRON KINETIC-ENERGY; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; AB-INITIO; PHOTOELECTRON-SPECTROSCOPY; TRANSPORT-COEFFICIENTS; WAVE-FUNCTIONS; INSERTION COMPOUNDS; KRCL-ANIONS; RARE-GASES;

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Noble gas anions: A theoretical investigation of FNgBN(-) (Ng = He-Xe)

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