Highly-accurate quartic force fields for the prediction of anharmonic rotational constants and fundamental vibrational frequencies

MB Gardner, BR Westbrook, RC Fortenberry… - Spectrochimica Acta Part …, 2021 - Elsevier
The CcCR quartic force field (QFF) methodology is capable of computing B 0 and C 0
rotational constants to within 35 MHz (0.14%) of experiment for triatomic and larger …

Metal carbonyl cations: generation, characterization and catalytic application

Q Xu - Coordination Chemistry Reviews, 2002 - Elsevier
There has been a rapid development in the study of metal carbonyl cations, which exhibit
distinguishing characteristics in comparison with typical metal carbonyl complexes. This …

F12-TZ-cCR: a methodology for faster and still highly accurate quartic force fields

AG Watrous, BR Westbrook… - The Journal of Physical …, 2021 - ACS Publications
The F12-TZ-cCR quartic force field (QFF) methodology, defined here as CCSD (T)-F12b/cc-
pCVTZ-F12 with further corrections for relativity, is introduced as a cheaper and even more …

The performance of hybrid and F12/F12c explicitly correlated coupled cluster methods for use in anharmonic vibrational frequency computations

AG Watrous, BR Westbrook… - International Journal of …, 2023 - Wiley Online Library
A hybrid quartic force field approach produces the same accuracies as non‐hybrid methods
but for less than one quarter of the computational time. This method utilizes explicitly …

Nonclassical metal carbonyls:[Ag (CO)]+ and [Ag (CO) 2]+

PK Hurlburt, JJ Rack, JS Luck, SF Dec… - Journal of the …, 1994 - ACS Publications
Thesynthesis and characterization of salts of the cationic silver (I) carbonylcomplexes [Ag
(CO)]+ and [Ag (CO) 2]+ are reported. The counterions used include OTeF5* and the weakly …

Synthesis and Chemistry of [Hydrotris (3, 5-bis (trifluoromethyl) pyrazolyl) borato] silver (I) Complexes

HVR Dias, Z Wang, W Jin - Inorganic Chemistry, 1997 - ACS Publications
The syntheses, spectroscopy, and structures of silver (I) hydrotris (3, 5-bis (trifluoromethyl)
pyrazolyl) borate complexes with tetrahydrofuran (THF), toluene, carbon monoxide …

Carbon monoxide as a σ-donor ligand in coordination chemistry

F Aubke, C Wang - Coordination Chemistry Reviews, 1994 - Elsevier
In addition to the numerous and varied examples of organometallic and coordination
compounds where carbon monoxide functions as a π-acceptor ligand, there is a small but …

Synthesis, structure, and reactivity of the sterically crowded Th3+ complex (C5Me5) 3Th including formation of the thorium carbonyl,[(C5Me5) 3Th (CO)][BPh4]

RR Langeslay, GP Chen, CJ Windorff… - Journal of the …, 2017 - ACS Publications
The Th3+ complex,(C5Me5) 3Th, has been isolated despite the fact that tris (
pentamethylcyclopentadienyl) complexes are highly reactive due to steric crowding and few …

Selection rules for nuclear spin modifications in ion-neutral reactions involving

M Cordonnier, D Uy, RM Dickson, KE Kerr… - The Journal of …, 2000 - pubs.aip.org
We present experimental evidence for nuclear spin selection rules in chemical reactions that
have been theoretically anticipated by Quack [M. Quack, Mol. Phys. 34, 477 (1997)]. The …

The ν3 fundamental bands of HN+2, DN+2, and DCO+

SC Foster, ARW McKellar - The Journal of chemical physics, 1984 - pubs.aip.org
The ν3 (N–N or C–O stretch) fundamental bands of HN+ 2, DN+ 2, and DCO+ in the 5 μm
region have been studied using a tunable infrared diode laser source. The absorption cell …