HeH2 +: structure and dynamics

被引:5
作者
Adhikari, Satrajit [1 ]
Baer, Michael [2 ]
Sathyamurthy, Narayanasami [3 ]
机构
[1] Indian Assoc Cultivat Sci, Sch Chem Sci, Kolkata 700032, India
[2] Hebrew Univ Jerusalem, Fritz Haber Ctr Mol Dynam, Jerusalem, Israel
[3] Indian Inst Sci Educ & Res Mohali, Sas Nagar 140306, Manauli, India
关键词
Hydrogen transfer; proton transfer; charge transfer; collision-induced dissociation; reactive-scattering resonances; excited state dynamics; nonadiabatic coupling; conical intersections; friction; ION-MOLECULE REACTIONS; COLLISION-INDUCED DISSOCIATION; POTENTIAL-ENERGY SURFACES; DIATOMICS-IN-MOLECULES; QUANTUM-MECHANICAL CALCULATIONS; PRODUCT ELECTRONIC-STATE; COLLINEAR INELASTIC-SCATTERING; MULTIPLE TRANSITION-STATES; THERMAL HE++H-2 COLLISIONS; TIME-DEPENDENT WAVEPACKET;
D O I
10.1080/0144235X.2022.2037883
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Although the reaction He+ + H-2 -> He + H-2 (+) is highly exothermic and the reaction He + H-2 (+) -> HeH+ + H is endothermic, the latter reaction occurs more readily than the former because of orbital symmetry considerations. For the same reasons, the dissociative charge transfer process He+ + H-2 -> He + H + H+ is more likely to occur. Availability of highly accurate ab initio potential-energy surfaces for the ground electronic state of (He, H-2 (+)) has enabled dynamical studies, classical as well as quantum mechanical. While the experimentally observed vibrational enhancement of the exchange reaction and the collision-induced dissociation process has been well accounted for by theory, the narrow sharp reactive-scattering resonances reported in quantum mechanical scattering studies have eluded experimental verification. The isotope effect in (He, HD+) collisions seems to be a sensitive probe of the interaction potential. Although the possible role of the first excited electronic state of (He, H-2 (+)) in the collision-induced dissociation process has been discussed in the literature, the role of nonadiabatic coupling terms between different electronic states in influencing the dynamics in the system remains to be investigated fully.
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页码:49 / 93
页数:45
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