罗丹明B的低能级单重态和三重态电子态

Low-lying singlet and triplet electronic states of RhB.

作者信息

Borin Antonio Carlos, Gobbo João Paulo

机构信息

Instituto de Química, Universidade de São Paulo, Av. Prof. Lineu Prestes 748, 05508-900, São Paulo, SP, Brazil.

出版信息

J Phys Chem A. 2008 May 8;112(18):4394-8. doi: 10.1021/jp710710z. Epub 2008 Mar 29.

DOI:10.1021/jp710710z

PMID:18373367

Abstract

The low-lying XSigma+, a3Delta, A1Delta, b3Sigma+, B1Pi, c3Pi, C1Phi, D1Sigma+, E1Pi, d3Phi, and e3Pi electronic states of RhB have been investigated at the ab initio level, using the multistate multiconfigurational second-order perturbation (MS-CASPT2) theory, with extended atomic basis sets and inclusion of scalar relativistic effects. Among the eleven electronic states included in this work, only three (the X1Sigma+, D1Sigma+, and E1Pi states) have been investigated experimentally. Potential energy curves, spectroscopic constants, dipole moments, binding energies, and chemical bonding aspects are presented for all electronic states.

摘要

利用多态多组态二阶微扰（MS-CASPT2）理论，采用扩展原子基组并考虑标量相对论效应，在从头算水平上研究了RhB的低能XΣ⁺、a³Δ、A¹Δ、b³Σ⁺、B¹Π、c³Π、C¹Φ、D¹Σ⁺、E¹Π、d³Φ和e³Π电子态。在这项工作所包含的11个电子态中，只有三个（X¹Σ⁺、D¹Σ⁺和E¹Π态）已通过实验进行了研究。给出了所有电子态的势能曲线、光谱常数、偶极矩、结合能和化学键方面的内容。