The low-lying electronic states of MgO

被引：11

作者：

Bauschlicher, Charles W., Jr. ^{[1
]}

Schwenke, David W. ^{[2
]}

机构：

[1] NASA, Ames Res Ctr, Thermal Protect Mat Branch, Mail Stop 230-3, Moffett Field, CA 94035 USA

[2] NASA, Ames Res Ctr, Computat Phys Branch, Mail Stop 258-2, Moffett Field, CA 94035 USA

来源：

CHEMICAL PHYSICS LETTERS | 2017年 / 683卷

关键词：

Electronic transitions; Lifetimes; Spectroscopic constants; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; RADIATIVE LIFETIMES; SPECTROSCOPY; MOMENTS; ARGON; BORON; NEON;

D O I：

10.1016/j.cplett.2016.11.003

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：

The low-lying singlet and triplet states of MgO have been studied using a SA-CASCF/IC-MRCI approach using the aug-cc-pV5Z basis set. The spectroscopic constants (re; xe, and Te) are in good agreement with the available experimental data. The computed lifetime for the B state is in excellent agreement with two of the three experimental results. The d state lifetime is in good agreement with experiment, while the computed D state lifetime is about twice as long as experiment. Published by Elsevier B. V.

引用

页码：62 / 67

页数：6

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