DOI: 10.1063/1.452952. Relativistic calculations of electronic states of PdH

Relativistic calculations of electronic states of PdH

10.1063/1.452952

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Complete active space MCSCF(CASSCF)/first-order configuration interaction (FOCI) calculations followed by relativistic configuration interaction (RCI) calculations are carried out on 2Σ+, 2Π, 2Δ, and 2Σ+(II) λ–s states and 1/2, 3/2, 1/2(II), 3/2(II), and 5/2 ω–ω states of PdH. Our calculations predict that the ground state is 2Σ+1/2. The spin–orbit splitting and contamination of the excited states (2Π and 2Δ) are quite large. The two 3/2 states are quite mixed [3/2(I): 66% 2Δ3/2, 29% 2Π3/2] in character. The spectroscopic properties (Re, Te, De, and ωe) of all the above states are calculated and compared with available experimental results on the ground state of PdD. The Mulliken population analysis of the low-lying states of PdH shows that the 2Σ+ state is ionic (Pd+H−) but the excited 2Π and 2Δ states are a bit more ionic with the same polarity as the ground state. The 3/2 state exhibits an interesting avoided crossing.

Bibliography

Balasubramanian, K., Feng, P. Y., & Liao, M. Z. (1987). Relativistic calculations of electronic states of PdH. The Journal of Chemical Physics, 87(7), 3981â3985.

Authors 3

K. Balasubramanian (first)
P. Y. Feng (additional)
M. Z. Liao (additional)

References 33 Referenced 38

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:20 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 1:39 a.m.)
Indexed	1 month, 1 week ago (July 26, 2025, 5:31 a.m.)
Issued	37 years, 11 months ago (Oct. 1, 1987)
Published	37 years, 11 months ago (Oct. 1, 1987)
Published Print	37 years, 11 months ago (Oct. 1, 1987)

Funders 0

None

BibTeX

@article{Balasubramanian_1987, title={Relativistic calculations of electronic states of PdH}, volume={87}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.452952}, DOI={10.1063/1.452952}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Balasubramanian, K. and Feng, P. Y. and Liao, M. Z.}, year={1987}, month=oct, pages={3981–3985} }

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