Theoretic study of the electronic spectra of neutral and cationic PaO and PaO2

Attila Kovács; Ivan Infante; Laura Gagliardi

doi:10.1007/s11224-013-0251-z

Theoretic study of the electronic spectra of neutral and cationic PaO and PaO₂

Attila Kovács, Ivan Infante, Laura Gagliardi

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

Abstract

The electronic spectra of neutral PaO and PaO₂ and their mono- (PaO⁺, PaO₂ ⁺) and dications (PaO²⁺, PaO₂ ²⁺) were studied by performing multiconfigurational quantum chemical calculations at the CASSCF/CASPT2 level of theory taking into account spin-orbit coupling. Including the protactinium 7s, 6d, and 5f orbitals as well as selected orbitals of oxygen in the active space, the vertical excitation energies at the ground-state geometries have been computed up to ca. 36,000 cm^-1. The gas-phase electronic spectra at 298 and 3,000 K were evaluated on the basis of the computed oscillator strengths.

Original language	English (US)
Pages (from-to)	917-925
Number of pages	9
Journal	Structural Chemistry
Volume	24
Issue number	3
DOIs	https://doi.org/10.1007/s11224-013-0251-z
State	Published - Jun 2013

Bibliographical note

Funding Information:
Acknowledgments The 7th Framework Programme of the European Commission (Collaboration Project No. 211690), the Hungarian Scientific Research Foundation (OTKA No. 75972), Eusko Jaurlaritza (GIC07/85 IT-330-07), the Spanish Office for Scientific Research (CTQ2011-27374), and Director, the Office of Basic Energy Sciences, the U.S. Department of Energy under Contract No. USDOE/ DESC002183 (LG) are acknowledged for financial support.

Keywords

CASPT2 calculations
Electronic spectra
PaO
PaO
Vertical excitations

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10.1007/s11224-013-0251-z

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title = "Theoretic study of the electronic spectra of neutral and cationic PaO and PaO2",

abstract = "The electronic spectra of neutral PaO and PaO2 and their mono- (PaO+, PaO2 +) and dications (PaO2+, PaO2 2+) were studied by performing multiconfigurational quantum chemical calculations at the CASSCF/CASPT2 level of theory taking into account spin-orbit coupling. Including the protactinium 7s, 6d, and 5f orbitals as well as selected orbitals of oxygen in the active space, the vertical excitation energies at the ground-state geometries have been computed up to ca. 36,000 cm-1. The gas-phase electronic spectra at 298 and 3,000 K were evaluated on the basis of the computed oscillator strengths.",

keywords = "CASPT2 calculations, Electronic spectra, PaO, PaO, Vertical excitations",

author = "Attila Kov{\'a}cs and Ivan Infante and Laura Gagliardi",

note = "Funding Information: Acknowledgments The 7th Framework Programme of the European Commission (Collaboration Project No. 211690), the Hungarian Scientific Research Foundation (OTKA No. 75972), Eusko Jaurlaritza (GIC07/85 IT-330-07), the Spanish Office for Scientific Research (CTQ2011-27374), and Director, the Office of Basic Energy Sciences, the U.S. Department of Energy under Contract No. USDOE/ DESC002183 (LG) are acknowledged for financial support.",

year = "2013",

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doi = "10.1007/s11224-013-0251-z",

language = "English (US)",

volume = "24",

pages = "917--925",

journal = "Structural Chemistry",

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T1 - Theoretic study of the electronic spectra of neutral and cationic PaO and PaO2

AU - Kovács, Attila

AU - Infante, Ivan

AU - Gagliardi, Laura

N1 - Funding Information: Acknowledgments The 7th Framework Programme of the European Commission (Collaboration Project No. 211690), the Hungarian Scientific Research Foundation (OTKA No. 75972), Eusko Jaurlaritza (GIC07/85 IT-330-07), the Spanish Office for Scientific Research (CTQ2011-27374), and Director, the Office of Basic Energy Sciences, the U.S. Department of Energy under Contract No. USDOE/ DESC002183 (LG) are acknowledged for financial support.

PY - 2013/6

Y1 - 2013/6

N2 - The electronic spectra of neutral PaO and PaO2 and their mono- (PaO+, PaO2 +) and dications (PaO2+, PaO2 2+) were studied by performing multiconfigurational quantum chemical calculations at the CASSCF/CASPT2 level of theory taking into account spin-orbit coupling. Including the protactinium 7s, 6d, and 5f orbitals as well as selected orbitals of oxygen in the active space, the vertical excitation energies at the ground-state geometries have been computed up to ca. 36,000 cm-1. The gas-phase electronic spectra at 298 and 3,000 K were evaluated on the basis of the computed oscillator strengths.

AB - The electronic spectra of neutral PaO and PaO2 and their mono- (PaO+, PaO2 +) and dications (PaO2+, PaO2 2+) were studied by performing multiconfigurational quantum chemical calculations at the CASSCF/CASPT2 level of theory taking into account spin-orbit coupling. Including the protactinium 7s, 6d, and 5f orbitals as well as selected orbitals of oxygen in the active space, the vertical excitation energies at the ground-state geometries have been computed up to ca. 36,000 cm-1. The gas-phase electronic spectra at 298 and 3,000 K were evaluated on the basis of the computed oscillator strengths.

KW - CASPT2 calculations

KW - Electronic spectra

KW - PaO

KW - Vertical excitations

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JO - Structural Chemistry

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