铑硼 [20.0] 1西格玛正电子态的本质：一项多组态研究

The nature of the [20.0] 1Sigma+ electronic state of RhB: a multiconfigurational study.

作者信息

Gobbo João Paulo, Borin Antonio Carlos

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 Chem Phys. 2007 Jan 7;126(1):011102. doi: 10.1063/1.2429060.

DOI:10.1063/1.2429060

PMID:17212481

Abstract

Multiconfigurational second order perturbation theory, with extended atomic basis sets and inclusion of scalar relativistic effects, was employed to investigate the low-lying (1)Sigma(+) electronic states of RhB. The [20.0] (1)Sigma(+) state is represented by a single configuration, mid R:[ellipsis (horizontal)]10sigma(2)11sigma(1)5pi(4)2delta(4)12sigma(1), derived from a single excitation (11sigma-->12sigma) from the ground state, which defines its electronic nature. A new excited state, coined as [9.0] (1)Delta (R(0)=1.786A, DeltaG(12)=792 cm(-1)), located 9221 cm(-1) above the X(1)Sigma(+) state, and described by the |...10sigma(2)11sigma(2)5pi(4)2delta(3)12sigma(1)> electronic configuration, was also identified.

摘要

采用多组态二阶微扰理论，结合扩展的原子基组并考虑标量相对论效应，研究了RhB的低激发（1）Σ⁺电子态。[20.0]（1）Σ⁺态由单一构型表示，即中R：[省略号（水平）]10σ²11σ¹5π⁴2δ⁴12σ¹，它源自基态的单重激发（11σ→12σ），这决定了其电子性质。还识别出一个新的激发态，命名为[9.0]（1）Δ（R(0)=1.786埃，ΔG(12)=792厘米⁻¹），位于X(1)Σ⁺态上方9221厘米⁻¹处，由|...10σ²11σ²5π⁴2δ³12σ¹>电子构型描述。