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AI Boldyrev

Publications and source records attributed to AI Boldyrev.

4 recordsLinked to original sources
PubMed2000

Experimental Observation of Pentaatomic Tetracoordinate Planar Si- and Ge-Containing Molecules: MAl(4)(-) and MAl(4) The theoretical work was done at Utah State University and supported by the donors of The Petroleum Research Fund (ACS-PRF no. 35255-AC6), administered by the American Chemical Society. The experimental work was supported by the National Science Foundation (DMR-9622733) and was performed at the W. R. Wiley Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by DOE's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory, which is operated for DOE by Battelle Memorial Institute. L.S.W. is an Alfred P. Sloan Foundation Research Fellow. M=Si, Ge.

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PubMed1998

On the Ground Electronic States of TiF and TiCl

The low-lying electronic states of TiF and TiCl have been studied using high level ab initio techniques. Both are found to have two low-lying excited electronic states, 4Sigma- (0.080 eV (TiF) and 0.236 eV (TiCl)) and 2Delta (0.266 eV (TiF) and 0.348 eV (TiCl)), and 4Phi ground states at the highest CCSD(T)/6-311++G(2d,2f) level of theory. Our theoretical predictions of 4Phi ground electronic states for TiF and TiCl support recent experimental findings by Ram and Bernath, and our calculated bond lengths and vibrational frequencies are in reasonable agreement with their experimental data. Copyright 1998 Academic Press.

Journal Article↗