关于H3(+)系统锥形交叉的一项研究。

A study of conical intersections for the H3(+) system.

作者信息

Barragán P, Errea L F, Macías A, Méndez L, Rabadán I, Riera A

机构信息

Laboratorio Asociado al CIEMAT de Física Atómica y Molecular en Plasmas de Fusión, Departamento de Química, Universidad Autónoma de Madrid, 28049 Madrid, Spain.

出版信息

J Chem Phys. 2006 May 14;124(18):184303. doi: 10.1063/1.2193516.

DOI:10.1063/1.2193516

PMID:16709102

Abstract

A parametrization of the three asymptotic conical intersections between the energies of the H3(+) ground state and the first excited singlet state is presented. The influence of an additional, fourth conical intersection between the first and second excited states at the equilateral geometry on the connection between the three conical regions is studied, for both diatomics-in-molecules and ab initio molecular data.

摘要

给出了H3(+)基态与第一激发单重态能量之间三个渐近锥形交叉点的参数化表示。研究了在等边几何构型下第一激发态与第二激发态之间额外的第四个锥形交叉点对三个锥形区域之间联系的影响，涉及分子中的双原子和从头算分子数据。