| Autor: |
Chesnut, D. B., Foley, C. K. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 1/15/1986, Vol. 84 Issue 2, p852, 10p |
| Abstrakt: |
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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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