Zobrazeno 1 - 10
of 42
pro vyhledávání: '"George, Schoendorff"'
Autor:
Yuchen, Zhang, Taiji, Nakamura, Lu, Wu, Wenjin, Cao, George, Schoendorff, Mark S, Gordon, Dong-Sheng, Yang
Publikováno v:
The Journal of chemical physics. 157(11)
The precise ionization energy of praseodymium oxide (PrO) seeded in supersonic molecular beams is measured with mass-analyzed threshold ionization (MATI) spectroscopy. A total of 33 spin-orbit (SO) states of PrO and 23 SO states of PrO
Autor:
George Schoendorff, Jerry A. Boatz
Publikováno v:
The journal of physical chemistry. A.
The relativistic all-electron triple-ζ (TZ) and quadruple-ζ (QZ) correlation-consistent basis sets for the 5p and 6p elements were reoptimized to have a segmented contraction scheme. Properties computed with the segmented basis sets using the coupl
Publikováno v:
The Journal of chemical physics. 156(8)
Vibronic spectra of lutetium oxide (LuO) seeded in supersonic molecule beams are investigated with mass-analyzed threshold ionization (MATI) spectroscopy and second-order multiconfigurational quasi-degenerate perturbation (MCQDPT2) theory. Six states
Autor:
George Schoendorff
Publikováno v:
Rare Earth Elements and Actinides: Progress in Computational Science Applications ISBN: 9780841298255
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::158e103786877aee47d095ad60b8eefb
https://doi.org/10.1021/bk-2021-1388.ch015
https://doi.org/10.1021/bk-2021-1388.ch015
Publikováno v:
The Journal of Physical Chemistry A. 123:5249-5256
The role of the 4f orbitals in bonding is examined for the molecules cerium monoxide and cerium dioxide that have cerium formally in the +2 and +4 oxidation states, respectively. It is shown that the 4f orbitals are used primarily for polarization of
Publikováno v:
The Journal of Physical Chemistry A. 123:5242-5248
Full-valence relativistic accurate atomic minimal basis set (AAMBS) orbitals are developed for the sixth-row elements from cesium to radon, including the lanthanides. Saturated primitive atomic basis sets are developed and subsequently used to form t
Publikováno v:
The journal of physical chemistry. A. 125(22)
The bonding structures of the ground state and the lowest five excited states of rhodium monoboride are identified by determining the quasi-atomic orbitals in full valence space MCSCF wave functions and the interactions between these orbitals. A quad
Autor:
George Schoendorff, Jerry Boatz
Publikováno v:
The Journal of Chemical Physics. 156:064102
The cc-pVnZ-PP and cc-pwCVnZ-PP (n = D, T, Q, 5) pseudopotential-based correlation consistent basis sets for the 4d and 5d transition metals were reoptimized to have segmented contraction schemes. Computed ionization potentials and d
Autor:
Deborah A. Penchoff, Theresa L. Windus, Charles C. Peterson, Edward Valeev, Heike Jagode, Piotr Luszczek, Anthony Danalis, George Bosilca, Robert J. Harrison, Jack Dongarra, Ana de Bettencourt-Dias, Charles B. Sims, Kenneth G. W. Inn, Julie G. Ezold, Ashleigh Kimberlin, Paul Benny, J. D. Auxier, Lætitia H. Delmau, James L. E. Burn, Huei Meznarich, Cody A. Nizinski, Cuong Ly, Luther W. McDonald, Tolga Tasdizen, Ashley E. Shields, Jessica L. Bishop, Paul S. Bagus, Connie J. Nelin, Shichao Sun, Torin F. Stetina, Tianyuan Zhang, Xiaosong Li, Manh-Thuong Nguyen, Jun Zhang, David C. Cantu, Roger Rousseau, Vassiliki-Alexandra Glezakou, Nitesh Kumar, Biswajit Sadhu, Aurora E. Clark, Tara Mastren, Jing Su, Enrique R. Batista, Ping Yang, George Schoendorff, David Poole, Federico Zahariev, Michael Del Viscio, Mark S. Gordon, Marilu Perez Garcia, Bo Li, Sheng Dai, De-en Jiang
'Rare earth elements (REEs) and actinides are critical to electronics, communication, military applications, and green energy systems. They also play a large role in nuclear waste challenges with critical national importance. Actinides are still amon