STR zdań z partykułami dodającymi

Abstract

Wersją pierwotną (referencyjną) czasopisma jest wersja papierowa.

H3P⋯AgI: generation by laser-ablation and characterization by rotational spectroscopy and ab initio calculations

“…The ab initio calculations indicate that r e (P–H) decreases by 0.0114 Å when phosphine enters the complex and the angle α e decreases by 3.94°. We shall assume that the r 0 geometry of phosphine ( r 0 (P–H) = 1.420003 Å and angle α 0 = 122.86° obtained by fitting the accurately known 44 B 0 and C 0 using the STRFIT program of Kisiel 45 ) changes in the same way as does the r e geometry on formation of H 3 P···Ag–I. If so, r 0 (P–H) = 1.4086 Å and α 0 = 118.92° are appropriate to PH 3 in the complex.…”

“…55 . c Calculated by fitting the zero-point rotational constants using the program STRFIT ( ref. 45 ).…”

Distortions of ethyne when complexed with a cuprous or argentous halide: the rotational spectrum of C2H2⋯CuF

“…This value was then fixed in the fit. The geometry and principal axis coordinates were then determined under this assumption with the aid of Kisiel's program STRFIT 34 and are included in Table 4 . There is excellent agreement with the corresponding r s quantities, given the large error in the b s coordinates propagated through the rotational constants A 0 .…”

Rotational Spectroscopic and Ab Initio Investigation of the Rotamer Geometries of 2-Fluoroanisole and 3-Fluoroanisole

“…With rotational constants from nine isotopologues of each rotamer available, substitution ( r s ) structures were first estimated via Kraitchman analysis using Kisiel’s KRA program . The absolute values of the Kraitchman coordinates were obtained, and their signs were subsequently determined using the ab initio geometries as a guide.…”