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Are the ground states of the later actinocenes multiconfigurational?: all-electron spin-orbit coupled CASPT2 calculations on An(eta(8)-C8H8)(2) (An = Th, U, Pu, Cm)

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Are the ground states of the later actinocenes multiconfigurational? all-electron spin-orbit coupled CASPT2 calculations on An(eta(8)-C8H8)(2) (An = Th, U, Pu, Cm). / Kerridge, Andrew; Kaltsoyannis, Nikolas.
In: Journal of Physical Chemistry A, Vol. 113, No. 30, 30.07.2009, p. 8737-8745.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Kerridge, A & Kaltsoyannis, N 2009, 'Are the ground states of the later actinocenes multiconfigurational? all-electron spin-orbit coupled CASPT2 calculations on An(eta(8)-C8H8)(2) (An = Th, U, Pu, Cm)', Journal of Physical Chemistry A, vol. 113, no. 30, pp. 8737-8745. https://doi.org/10.1021/jp903912q

APA

Kerridge, A., & Kaltsoyannis, N. (2009). Are the ground states of the later actinocenes multiconfigurational? all-electron spin-orbit coupled CASPT2 calculations on An(eta(8)-C8H8)(2) (An = Th, U, Pu, Cm). Journal of Physical Chemistry A, 113(30), 8737-8745. https://doi.org/10.1021/jp903912q

Vancouver

Kerridge A, Kaltsoyannis N. Are the ground states of the later actinocenes multiconfigurational? all-electron spin-orbit coupled CASPT2 calculations on An(eta(8)-C8H8)(2) (An = Th, U, Pu, Cm). Journal of Physical Chemistry A. 2009 Jul 30;113(30):8737-8745. doi: 10.1021/jp903912q

Author

Kerridge, Andrew ; Kaltsoyannis, Nikolas. / Are the ground states of the later actinocenes multiconfigurational? all-electron spin-orbit coupled CASPT2 calculations on An(eta(8)-C8H8)(2) (An = Th, U, Pu, Cm). In: Journal of Physical Chemistry A. 2009 ; Vol. 113, No. 30. pp. 8737-8745.

Bibtex

@article{e756cd2621d44e69911d931a81e32ebf,
title = "Are the ground states of the later actinocenes multiconfigurational?: all-electron spin-orbit coupled CASPT2 calculations on An(eta(8)-C8H8)(2) (An = Th, U, Pu, Cm)",
abstract = "Spin-orbit free and spin-orbit coupled CASPT2 wave functions and energies are presented for the ground and low-lying excited states of four actinide element sandwich molecules; thorocene (ThCOT2), uranocene (UCOT2), plutonocene (PuCOT2), and curocene (CmCOT2). Spin-orbit coupling is found to make little difference to the equilibrium geometry of uranocene and plutonocene but has a significant effect on the energy spectrum of all the systems considered here other than thorocene. In all cases, however, the spin-orbit free ground states make the dominant contribution to their spin-orbit coupled counterparts. Following work presented in J. Phys. Chem. A 2009, 113, 2896, the variation in the multiconfigurational character of the ground-state wave functions as the 5f series is crossed is quantified via the occupation of the a(u)/b(1u) (e(2u)) metal-ring bonding and antibonding natural orbitals. The ground state of plutonocene is found to be nondegenerate with vertical bar M-J vertical bar = 0, in agreement with its temperature-independent paramagnetism.",
keywords = "DENSITY-FUNCTIONAL METHODS, PHOTOELECTRON-SPECTROSCOPY, TRANSITION ENERGIES, ACTINIDE COMPLEXES, SANDWICH COMPLEXES, EXCITED-STATES, CEROCENE, URANOCENE, SPECTRA, LANTHANOCENES",
author = "Andrew Kerridge and Nikolas Kaltsoyannis",
year = "2009",
month = jul,
day = "30",
doi = "10.1021/jp903912q",
language = "English",
volume = "113",
pages = "8737--8745",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "AMER CHEMICAL SOC",
number = "30",

}

RIS

TY - JOUR

T1 - Are the ground states of the later actinocenes multiconfigurational?

T2 - all-electron spin-orbit coupled CASPT2 calculations on An(eta(8)-C8H8)(2) (An = Th, U, Pu, Cm)

AU - Kerridge, Andrew

AU - Kaltsoyannis, Nikolas

PY - 2009/7/30

Y1 - 2009/7/30

N2 - Spin-orbit free and spin-orbit coupled CASPT2 wave functions and energies are presented for the ground and low-lying excited states of four actinide element sandwich molecules; thorocene (ThCOT2), uranocene (UCOT2), plutonocene (PuCOT2), and curocene (CmCOT2). Spin-orbit coupling is found to make little difference to the equilibrium geometry of uranocene and plutonocene but has a significant effect on the energy spectrum of all the systems considered here other than thorocene. In all cases, however, the spin-orbit free ground states make the dominant contribution to their spin-orbit coupled counterparts. Following work presented in J. Phys. Chem. A 2009, 113, 2896, the variation in the multiconfigurational character of the ground-state wave functions as the 5f series is crossed is quantified via the occupation of the a(u)/b(1u) (e(2u)) metal-ring bonding and antibonding natural orbitals. The ground state of plutonocene is found to be nondegenerate with vertical bar M-J vertical bar = 0, in agreement with its temperature-independent paramagnetism.

AB - Spin-orbit free and spin-orbit coupled CASPT2 wave functions and energies are presented for the ground and low-lying excited states of four actinide element sandwich molecules; thorocene (ThCOT2), uranocene (UCOT2), plutonocene (PuCOT2), and curocene (CmCOT2). Spin-orbit coupling is found to make little difference to the equilibrium geometry of uranocene and plutonocene but has a significant effect on the energy spectrum of all the systems considered here other than thorocene. In all cases, however, the spin-orbit free ground states make the dominant contribution to their spin-orbit coupled counterparts. Following work presented in J. Phys. Chem. A 2009, 113, 2896, the variation in the multiconfigurational character of the ground-state wave functions as the 5f series is crossed is quantified via the occupation of the a(u)/b(1u) (e(2u)) metal-ring bonding and antibonding natural orbitals. The ground state of plutonocene is found to be nondegenerate with vertical bar M-J vertical bar = 0, in agreement with its temperature-independent paramagnetism.

KW - DENSITY-FUNCTIONAL METHODS

KW - PHOTOELECTRON-SPECTROSCOPY

KW - TRANSITION ENERGIES

KW - ACTINIDE COMPLEXES

KW - SANDWICH COMPLEXES

KW - EXCITED-STATES

KW - CEROCENE

KW - URANOCENE

KW - SPECTRA

KW - LANTHANOCENES

U2 - 10.1021/jp903912q

DO - 10.1021/jp903912q

M3 - Journal article

VL - 113

SP - 8737

EP - 8745

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 30

ER -