Beyond Born-Oppenheimer Constructed Diabatic Potential Energy Surfaces for HeH2+

被引：7

作者：

Naskar, Koushik ^{[1
]}

Ravi, Satyam ^{[1
,2
]}

Adhikari, Satrajit ^{[1
]}

Baer, Michael ^{[3
]}

Sathyamurthy, Narayanasami ^{[4
]}

机构：

[1] Indian Assoc Cultivat Sci, Sch Chem Sci, Kolkata 700032, West Bengal, India

[2] VIT Bhopal Univ, Sch Adv Sci & Languages, Bhopal 466114, India

[3] Hebrew Univ Jerusalem, Fritz Haber Ctr Mol Dynam, IL-91904 Jerusalem, Israel

[4] Indian Inst Sci Educ & Res Mohali, Manauli 140306, India

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2023年 / 127卷 / 17期

关键词：

DIATOMICS-IN-MOLECULES; NONADIABATIC COUPLING TERMS; AB-INITIO; EXCITED-STATES; DYNAMICS; ION; SCATTERING; HYDROGEN; HE; EXCITATION;

D O I：

10.1021/acs.jpca.3c01047

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：

First-principles based beyond Born-Oppenheimer theory has been employed to construct multistate global Potential-Energy Surfaces (PESs) for the HeH2+ system by explicitly incorporating the Nonadiabatic Coupling Terms (NACTs). Adiabatic PESs and NACTs for the lowest four electronic states (12A ', 22A ', 32A ' and 42A ') are evaluated as functions of hyperangles for a grid of fixed values of the hyperradius in hyperspherical coordinates. Conical intersection between different states are validated by integrating the NACTs along appropriately chosen contours. Subsequently, adiabatic-to-diabatic (ADT) transformation angles are determined by solving the ADT equations to construct the diabatic potential matrix for the HeH2+ system which are smooth, single-valued, continuous, and symmetric and are suitable for performing accurate scattering calculations for the titled system.

引用

页码：3832 / 3847

页数：16

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