Abstract We investigate vibrationally enhanced product formation for the reaction, He + <InlineEquation ID="IEq10"> <EquationSource Format="TEX">$\text {H}_2^+$</EquationSource> <EquationSource Format="MATHML"><math> <msubsup> <mtext>H</mtext> <mn>2</mn> <mo>+</mo> </msubsup> </math></EquationSource> </InlineEquation> (v = 0, 1; j = 0) <InlineEquation ID="IEq11"> <EquationSource Format="TEX">$\rightarrow$</EquationSource> <EquationSource Format="MATHML"><math> <mo stretchy="false">→</mo> </math></EquationSource> </InlineEquation> <InlineEquation ID="IEq12"> <EquationSource Format="TEX">$\text {HeH}^+$</EquationSource> <EquationSource Format="MATHML"><math> <msup> <mtext>HeH</mtext> <mo>+</mo> </msup> </math></EquationSource> </InlineEquation> (<InlineEquation ID="IEq13"> <EquationSource Format="TEX">$v^\prime$</EquationSource> <EquationSource Format="MATHML"><math> <msup> <mi>v</mi> <mo>′</mo> </msup> </math></EquationSource> </InlineEquation>; <InlineEquation ID="IEq14"> <EquationSource Format="TEX">$j^\prime$</EquationSource> <EquationSource Format="MATHML"><math> <msup> <mi>j</mi> <mo>′</mo> </msup> </math></EquationSource> </InlineEquation>) + H, when for the same total energy, the contribution of vibrational energy is higher than the collision energy. The calculations are performed on a recently developed ab initio calculated highly-accurate ground-state adiabatic potential energy surface (J. Phys. Chem. A 127, 3832–3847 (2023)) using a fully coupled-3D time-dependent wavepacket (TDWP) approach formulated in hyperspherical coordinates (Comp. Phys. Comm. 184, 270–283 (2013)). Over the total energy range of <InlineEquation ID="IEq15"> <EquationSource Format="TEX">$0.9 \le E_\textrm{tot}$</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <mn>0.9</mn> <mo>≤</mo> <msub> <mi>E</mi> <mtext>tot</mtext> </msub> </mrow> </math></EquationSource> </InlineEquation> <InlineEquation ID="IEq16"> <EquationSource Format="TEX">$\le$</EquationSource> <EquationSource Format="MATHML"><math> <mo>≤</mo> </math></EquationSource> </InlineEquation>1.40 eV, the convergence of reaction probabilities (<InlineEquation ID="IEq17"> <EquationSource Format="TEX">$\text {HeH}^+$</EquationSource> <EquationSource Format="MATHML"><math> <msup> <mtext>HeH</mtext> <mo>+</mo> </msup> </math></EquationSource> </InlineEquation>) are explored as function of total angular momentum (J) including all helicity quantum number, K. The influence of initial vibrational quantum number on the calculated reaction probability clearly depicts the enhancement of integral cross sections. The calculated results are compared with available theoretical data, providing deeper insight into the role of vibrational excitation in enhancing the reaction. Graphical abstract

Vibrationally enhanced product (HeH⁺) cross section for the reaction, He + H ₂ ⁺ (v = 0 and 1; j = 0) $ \rightarrow$ HeH⁺ + H

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发表日期：

2026年2月17日

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Saikat Hazra,
Satrajit Adhikari

摘要

Abstract

We investigate vibrationally enhanced product formation for the reaction, He + $\text {H}_2^+$ $H_{2}^{+}$ (v = 0, 1; j = 0) $\rightarrow$ $\to$ $\text {HeH}^+$ ${HeH}^{+}$ ( $v^\prime$ $v^{'}$ ; $j^\prime$ $j^{'}$ ) + H, when for the same total energy, the contribution of vibrational energy is higher than the collision energy. The calculations are performed on a recently developed ab initio calculated highly-accurate ground-state adiabatic potential energy surface (J. Phys. Chem. A 127, 3832–3847 (2023)) using a fully coupled-3D time-dependent wavepacket (TDWP) approach formulated in hyperspherical coordinates (Comp. Phys. Comm. 184, 270–283 (2013)). Over the total energy range of $0.9 \le E_\textrm{tot}$ $0.9 \leq E_{tot}$ $\le$ $\leq$ 1.40 eV, the convergence of reaction probabilities ( $\text {HeH}^+$ ${HeH}^{+}$ ) are explored as function of total angular momentum (J) including all helicity quantum number, K. The influence of initial vibrational quantum number on the calculated reaction probability clearly depicts the enhancement of integral cross sections. The calculated results are compared with available theoretical data, providing deeper insight into the role of vibrational excitation in enhancing the reaction.

Graphical abstract

Vibrationally enhanced product (HeH+) cross section for the reaction, He + H 2 + (v = 0 and 1; j = 0) \( \rightarrow\) HeH+ + H

摘要

Vibrationally enhanced product (HeH⁺) cross section for the reaction, He + H ₂ ⁺ (v = 0 and 1; j = 0) \( \rightarrow\) HeH⁺ + H