Dynamically corrected ab initio minimum geometries and NMR chemical shifts for H bonded systems
作者:
RUDOLF JANOSCHEK,
期刊:
Molecular Physics
(Taylor Available online 1996)
卷期:
Volume 89,
issue 5
页码: 1301-1311
ISSN:0026-8976
年代: 1996
DOI:10.1080/002689796173192
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
Anharmonic potential energy surfaces for the coordinatesr(A–H) andr(A...B in the A–H...B H-bonds (H2O)2, HOHF-, and HOHOH-have been calculatedab initio. In addition, NMR nuclear shielding surfaces for the atoms A and B were calculated. The nuclear configuration interaction (CI) method was applied to achieve anharmonic vibrational states. These are the bases for the vibrationally averaged distancesr(A–H) andr(A–D) as well asr(A...B) (H) andr(A...B) (D), and dynamically corrected NMR chemical shifts. Changes of interatomic distances and chemical shifts upon deuteration are presented and discussed. The maximum dynamical corrections are 0•09 Å for the OH distance in HOHOH-and 9 ppm for δ(19F) in HOHF-. The maximum deuteration effects are 0•018 Å for the OH distance and 3 ppm for the δ(19F) NMR chemical shift in HOHF-.
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