Recent Developments in Configuration Interaction and Density Functional Theory Calculations of Radical Hyperfine Structure.

B Engels, LA Eriksson, S Lunell - Advances in quantum chemistry, 1996 - Elsevier
Publisher Summary This chapter investigates two fundamentally different, yet
complementary routes to computational studies of radical hyperfine structures. The role and …

Silicon molecules in space and in the laboratory

MC McCarthy, CA Gottlieb, P Thaddeus - Molecular Physics, 2003 - Taylor & Francis
Despite the highly non-volatile nature of Si, silicon bearing molecules are a significant trace
constituent of the gas associated with late-type stars and star forming regions, representing …

Fourier‐transform microwave spectroscopy of triplet carbon monoxides, C2O, C4O, C6O, and C8O

Y Ohshima, Y Endo, T Ogata - The Journal of chemical physics, 1995 - pubs.aip.org
Rotational spectra of CnO with n 2, 4, 6, and 8 have been observed by using a Fabry–Perot
type Fourier-transform microwave spectrometer cooperated with a pulsed discharge nozzle …

Properties of diazocarbene [CNN] and the diazomethyl radical [HCNN] via ion chemistry and spectroscopy

EP Clifford, PG Wenthold, WC Lineberger… - The Journal of …, 1998 - ACS Publications
We have used negative ion photoelectron spectroscopy to measure the electron affinities of
diazocarbene and the diazomethyl radical: EA (Χ 3Σ-CNN)= 1.771±0.010 eV, EA (Χ 2A …

Ab initio study of the spectroscopy and thermochemistry of the C2N and CN2 molecules

JML Martin, PR Taylor, JP François, R Gijbels - Chemical physics letters, 1994 - Elsevier
Several structures and electronic states of the C 2 N and CN 2 molecules have been studied
using complete active space SCF (CASSCF), multireference configuration interaction …

Structure of Triplet Propynylidene (HCCCH) as Probed by IR, UV/vis, and EPR Spectroscopy of Isotopomers

RA Seburg, EV Patterson… - Journal of the American …, 2009 - ACS Publications
Spectroscopic data for triplet isotopomers H− C− C− C− H, H− 13C− C− C− H, and H− C−
13C− C− H are consistent with computational predictions for a symmetric structure in which …

Ground and valence excited states of and transients: Ab initio geometries, electronic structures, and molecular properties

R Pd, P Chandra - The Journal of Chemical Physics, 2001 - pubs.aip.org
Geometric and vibrational characterization of CCN (X̃ 2 Π, ã 4 Σ−, Ã 2 Δ, B̃ 2 Σ−, C̃ 2 Σ+),
CNC (X̃ 2 Π g, Ã 2 Δ u, B̃ 2 Σ u−), CNN (X̃ 3 Σ−, ã 1 Δ, b̃ 1 Σ+, Ã 3 Π, 1 1 Π) and NCN (X̃ 3 Σ …

Observation of the lead carbonyls, PbnCO (n= 1–4): Reactions of lead atoms and small clusters with carbon monoxide in solid argon

L Jiang, Q Xu - The Journal of chemical physics, 2005 - pubs.aip.org
Reactions of laser-ablated Pb atoms with CO molecules in solid argon lead to the formation
of the lead carbonyls, PbnCO (n 1–4), using matrix-isolation infrared spectroscopy …

Reactions of silicon atoms and small clusters with CO: Experimental and theoretical characterization of Si n CO (n= 1–5), Si 2 (CO) 2, c-Si 2 (μ-O)(μ-CSi), and c-Si 2 (μ …

M Zhou, L Jiang, Q Xu - The Journal of chemical physics, 2004 - pubs.aip.org
Reactions of silicon atoms and small clusters with carbon monoxide molecules in solid
argon have been studied using matrix isolation infrared absorption spectroscopy. In addition …

Reactions of Silicon Atoms with Nitrogen:  A Combined Matrix Spectroscopic and Density Functional Theory Study1

G Maier, HP Reisenauer, J Glatthaar - Organometallics, 2000 - ACS Publications
Cocondensation of thermally generated silicon atoms with an excess of nitrogen at 12 K
offers an access to new binary silicon− nitrogen compounds. In addition to the well-known …