A theoretical study of the dications HeO²⁺and He₂O²⁺

Abstract

Employing multireference CI techniques with correlation consistent basis sets, potential energy curves and surfaces for low-lying electronic states of HeO 2þ and He 2 O 2þ are computed. A detailed investigation of the structure and stability properties reveals that both molecular ions are metastable in their respective ground states, namely, 3 AE À for HeO 2þ and 3 AE À g for He 2 O 2þ . Calculating and analysing also potential energy curves of the singly charged diatomic system HeO þ , a picture of He 2 O 2þ emerges in which metastability in the triatomic dication is attributed to cooperative bonding of all three participating atomic subsystems.

Mobility of O+ in He and interaction potential of HeO+

“…These are in good agreement with the results obtained by Simpson et al, 9 1.42 mhartree at 4.57 bohr, and by Frenking et al, 13 1.27 mhartree at 4.67 bohr. Hogreve 17 did not report parameters for the 4 ⌺ − state, but found a well depth of 18 mhartree at 2.28 bohr for the 2 ⌸ state, while our calculations gave 17.86 mhartree at 2.253 bohr.…”

“…The higher-lying 2 D state yields 2 ⌸, 2 ⌬, and 2 ⌺ − , with the first two having ⍀ =3/2 states that can interact with the 4 ⌺ 3/2 − state. As mentioned previously, Hogreve 17 found that the 2 ⌬ and 2 ⌺ − did not cross the 4 ⌺ − state, that the 2 ⌸ did, but that the crossing was only far up the repulsive wall. ͑The interested reader should consult Fig.…”

The electronic structure of transition metal dihelide dications

“…As a result, the unique chemistry has largely been unraveled by theoretical means. There have been numerous studies of p-block helide molecular ions, [8][9][10][11] with a recent theoretical interest in helium cluster ions such as He n X 1 (X = Li, Be, Na, Mg, Ca). [12][13][14] In contrast, theoretical investigations of TM-helide molecular ions have been less common.…”

Chemical Aristocracy: He3 Dication and Analogous Noble-Gas-Exclusive Covalent Compounds

“…Helium, for example, can form metastable anions with a FHeX – structure (X = O, S, Se, CC). − Additionally, noble gas complexes commonly exhibit fluorine, prompting an ongoing quest for fluorine-free compounds . Investigations into dicationic complexes have largely focused on diatomic , and triatomic molecules ,, with at most two noble gas atoms.…”