Theoretical studies on stability of NeH2+ and HeH2+ ions

Fit of the potential energy surface for the reaction Ne+H2+→NeH++H using three different functional forms

“…The choice of geometries was dictated by a number of considerations: (1) despite the report by Stroud and Ra~ concerning the lesser importance of the inner repulsive wall (when compared to the HeHt system), a series of points on the repulsive wall were chosen to ensure correct behavior in this region; (2) points were chosen around the entrance and exit channels so that the correct asymptotic form would be followed; (3) a choice was made to cover both sides of saddle points of the reaction surface, again to make sure that these barriers are correctly represented; (4) being aware of the problem of extraneous minima and maxima in areas where there is insufficient data when using …”

“…Subsequently, Vasudevan 3 calculated a number of configuration interaction (CI) points for the collinear approach of Ne to Hi. Bolotin,Bugaets,and Zhogolev,4 using selfconsistent field (SCF) calculations, demonstrated that NeHt is stable with respect to dissociation to NeH+ and H or Ne and Hi. Hayes et al 5 (HSCM) calculated a number of SCF points for the collinear reaction surface limiting their calculations to RNeH<4.03 and RHH<4.0 bohr.…”

Quasi-classical Trajectory Study of the Ne + H2+ → NeH+ + H Reaction Based on Global Potential Energy Surface

“…Some previous efforts − have been made to obtain a PES for the Ne + H 2 + → NeH + + H reaction. Vasudevan, using a configuration interaction (CI) method, calculated a number of points for the collinear configuration of Ne to H 2 + .…”

“…The dynamics of the reaction has been the subject of several experimental [2][3][4][5][6] and theoretical studies. 1,[7][8][9][10][11][12][13]19 Some previous efforts [14][15][16][17][18][19][20][21][22] have been made to obtain a PES for the Ne þ 14 using a configuration interaction (CI) method, calculated a number of points for the collinear configuration of Ne to H 2 þ . Using the self-consistent field (SCF) method calculation, Bolotin et al 15 reported that NeH 2 þ is stable with respect to its dissociation to NeH þ and H or Ne and H 2 þ .…”

“…1,[7][8][9][10][11][12][13]19 Some previous efforts [14][15][16][17][18][19][20][21][22] have been made to obtain a PES for the Ne þ 14 using a configuration interaction (CI) method, calculated a number of points for the collinear configuration of Ne to H 2 þ . Using the self-consistent field (SCF) method calculation, Bolotin et al 15 reported that NeH 2 þ is stable with respect to its dissociation to NeH þ and H or Ne and H 2 þ . Hayes et al 16 calculated a number of points for the collinear geometry at the SCF level, but the geometries are limited to the range of R NeH e 4.03 and R HH e4.0 bohr.…”