DOI: 10.1063/1.450529. Chemical shifts and bond modification effects for some small first-row-atom molecules

Chemical shifts and bond modification effects for some small first-row-atom molecules

10.1063/1.450529

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Chemical shifts and shift changes with bond modification have been calculated for some small first-row-atom molecules employing a (6311/311/1)=[4s, 3p, d] heavy atom, (31)=[2s] hydrogen basis in the GIAO approach. Shifts and shift anisotropies using this intermediate size basis agree as well with experiment as other, more extensive basis sets; heavy atom shifts are determined reasonably well on an absolute basis and hydrogen shifts are acceptable on a relative scale. Nearly all shift first derivatives are negative with respect to bond lengthening as are the second derivative terms. These results suggest that in most cases a negative temperature coefficient for the chemical shifts of the heavy atoms will be observed, an effect which in fact does obtain in most cases known experimentally.

Bibliography

Chesnut, D. B., & Foley, C. K. (1986). Chemical shifts and bond modification effects for some small first-row-atom molecules. The Journal of Chemical Physics, 84(2), 852â861.

Authors 2

D. B. Chesnut (first)
C. K. Foley (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 11:14 p.m.)
Indexed	1 year ago (Aug. 13, 2024, 4:32 a.m.)
Issued	39 years, 7 months ago (Jan. 15, 1986)
Published	39 years, 7 months ago (Jan. 15, 1986)
Published Print	39 years, 7 months ago (Jan. 15, 1986)

Funders 0

None

BibTeX

@article{Chesnut_1986, title={Chemical shifts and bond modification effects for some small first-row-atom molecules}, volume={84}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.450529}, DOI={10.1063/1.450529}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Chesnut, D. B. and Foley, C. K.}, year={1986}, month=jan, pages={852–861} }

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