Multireference configuration interaction study of ground and low-lying excited states of the AlC radical. (3rd July 2017)

• Record Type: Journal Article
• Authors: Xing, Wei; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue
• Is Part Of: Molecular physics. Volume 115:Number 13(2017)
• Page Start: 1514
• Page End: 1533
• Publication Date: 2017-07-03
• Subjects: Potential energy curve -- spectroscopic parameter -- transition dipole moment -- electric dipole transition -- vibrational state -- spin–orbit coupling; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2017.1302609
• Languages: English
• ISSNs: 0026-8976

Abstract

ABSTRACT: This work explored the spectroscopic parameters and vibrational properties of the 21 Λ–S and 42 Ω states of the AlC radical. The PECs were calculated with the CASSCF method, which was followed by the icMRCI+Q approach. The A 4 Π, a 2 Π, 5 2 Π, 2 2 Δ, and 1 2 Φ states as well as the first well of B 4 Σ − state were inverted with the spin–orbit coupling (SOC) effect included; the 1 4 Δ, 1 4 Σ +, and 2 2 Σ − states as well as the second wells of the B 4 Σ −, 2 2 Σ +, 3 2 Σ +, 4 2 Π and 5 2 Π states were weakly bound, which well depths were less than 650 cm −1 ; the B 4 Σ −, 2 2 Σ +, 3 2 Σ +, 4 2 Π, 5 2 Π, and 2 2 Δ states had double wells and the second wells of these states except for B 4 Σ − had only several vibrational states; the avoided crossings existed between the 2 2 Σ + and 3 2 Σ + states, the 3 2 Σ + and 4 2 Σ + states, the B 4 Σ − and 3 4 Σ − states, the 2 2 Δ and 3 2 Δ states, the 4 2 Π and 5 2 Π states, the 5 2 Π and 6 2 Π states, as well as the 2 4 Π and 3 4 Π states. The extrapolation scheme, core–valence correlation and scalar relativistic corrections were included. The spectroscopic parameters and vibrational properties were determined. The TDM curves between two different Λ–S states were calculated and Franck–Condon factors of some transitions were evaluated. The SOC effect on the spectroscopic and vibrational properties was evaluated. Abstract :