Low-lying electronic states of osmium monoxide OsO

被引：1
作者：
Yan, Wen [1 ,2 ]
Zou, Wenli [1 ,2 ]
机构：
[1] Northwest Univ, Inst Modern Phys, Xian 710127, Peoples R China
[2] Shaanxi Key Lab Theoret Phys Frontiers, Xian 710127, Peoples R China
来源：
CHINESE PHYSICS B | 2023年 / 32卷 / 11期
基金：
中国国家自然科学基金;
关键词：
transition dipole moment; multi-reference second-order perturbation theory; spin-orbit coupling; exact two-component; PERTURBATION-THEORY; SPECTRUM; LEVEL;
D O I：
10.1088/1674-1056/acec46
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The ground state of osmium monoxide (OsO) has long been controversial. In this paper, the low-lying Lambda-S and Omega electronic states of OsO have been comprehensively studied by the high-precision multi-reference calculations. The ground state of OsO is unexpectedly the closed-shell (1)Sigma(+) state with a double bond instead of the previously reported (3)Phi or (5)Sigma(+) state; after including the spin-orbit coupling effects, the ground state becomes (3)Pi(2). With the help of the theoretical spectroscopic constants and transition dipole moments, the emission spectra in the region of 405 nm-875 nm are assigned. Our results will facilitate the future studies of absorption and emission spectra of OsO.
引用
收藏
页数：9
相关论文
共 31 条
  • [1] A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach
    Angeli, C
    Borini, S
    Cestari, M
    Cimiraglia, R
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (09) : 4043 - 4049
  • [2] [Anonymous], 1957, Molecular Spectra of Metallic Oxides
  • [3] [Anonymous], 1999, AMFI, an atomic mean-field spin-orbit integral program
  • [4] Modern quantum chemistry with [Open]Molcas
    Aquilante, Francesco
    Autschbach, Jochen
    Baiardi, Alberto
    Battaglia, Stefano
    Borin, Veniamin A.
    Chibotaru, Liviu F.
    Conti, Irene
    De Vico, Luca
    Delcey, Mickael
    Galvan, Ignacio Fdez.
    Ferre, Nicolas
    Freitag, Leon
    Garavelli, Marco
    Gong, Xuejun
    Knecht, Stefan
    Larsson, Ernst D.
    Lindh, Roland
    Lundberg, Marcus
    Malmqvist, Per Ake
    Nenov, Artur
    Norell, Jesper
    Odelius, Michael
    Olivucci, Massimo
    Pedersen, Thomas B.
    Pedraza-Gonzalez, Laura
    Phung, Quan M.
    Pierloot, Kristine
    Reiher, Markus
    Schapiro, Igor
    Segarra-Marti, Javier
    Segatta, Francesco
    Seijo, Luis
    Sen, Saumik
    Sergentu, Dumitru-Claudiu
    Stein, Christopher J.
    Ungur, Liviu
    Vacher, Morgane
    Valentini, Alessio
    Veryazov, Valera
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2020, 152 (21)
  • [5] Laser-induced fluorescence experimental spectroscopy and theoretical calculations of uranium monoxide
    Bai, Xi-Lin
    Zhang, Xue-Dong
    Zhang, Fu-Qiang
    Steimle, Timothy C.
    [J]. CHINESE PHYSICS B, 2022, 31 (05)
  • [6] THE VISIBLE AND PHOTOGRAPHIC INFRARED-SPECTRUM OF OSMIUM OXIDE
    BALFOUR, WJ
    RAM, RS
    [J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1984, 105 (02) : 360 - 368
  • [7] On the role of symmetry in XDW-CASPT2
    Battaglia, Stefano
    Lindh, Roland
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2021, 154 (03)
  • [8] Theoretical survey of the reaction between osmium and acetaldehyde
    Dai, Guo-Liang
    Wang, Chuan-Feng
    [J]. RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 2012, 86 (05) : 798 - 804
  • [9] Multiconfiguration perturbation theory with imaginary level shift
    Forsberg, N
    Malmqvist, PA
    [J]. CHEMICAL PHYSICS LETTERS, 1997, 274 (1-3) : 196 - 204
  • [10] OpenMolcas: From Source Code to Insight
    Galvan, Ignacio Fdez
    Vacher, Morgane
    Alavi, Ali
    Angeli, Celestino
    Aquilante, Francesco
    Autschbach, Jochen
    Bao, Jie J.
    Bokarev, Sergey I.
    Bogdanov, Nikolay A.
    Carlson, Rebecca K.
    Chibotaru, Liviu F.
    Creutzberg, Joel
    Dattani, Nike
    Delcey, Mickael G.
    Dong, Sijia S.
    Dreuw, Andreas
    Freitag, Leon
    Manuel Frutos, Luis
    Gagliardi, Laura
    Gendron, Frederic
    Giussani, Angelo
    Gonzalez, Leticia
    Grell, Gilbert
    Guo, Meiyuan
    Hoyer, Chad E.
    Johansson, Marcus
    Keller, Sebastian
    Knecht, Stefan
    Kovacevic, Goran
    Kallman, Erik
    Li Manni, Giovanni
    Lundberg, Marcus
    Ma, Yingjin
    Mai, Sebastian
    Malhado, Joao Pedro
    Malmqvist, Per Ake
    Marquetand, Philipp
    Mewes, Stefanie A.
    Norell, Jesper
    Olivucci, Massimo
    Oppel, Markus
    Quan Manh Phung
    Pierloot, Kristine
    Plasser, Felix
    Reiher, Markus
    Sand, Andrew M.
    Schapiro, Igor
    Sharma, Prachi
    Stein, Christopher J.
    Sorensen, Lasse Kragh
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019, 15 (11) : 5925 - 5964
1234