Digitale Medien
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
85 (1986), S. 2814-2820
ISSN:
1089-7690
Quelle:
AIP Digital Archive
Thema:
Physik
,
Chemie und Pharmazie
Notizen:
Chemical shift calculations varying the heavy atom valence shell basis functions have been carried out for PH3 as a prototype molecule containing second row atoms. A triple valence split with two sets of d polarization functions, (66211/6211/11)=[5s,4p,2d], appears to be adequate for second-row atoms in the GIAO-SCF approach. Chemical shift calculations on SiH4, H2S, and HCl as well as PH3 employing this basis yield results in good agreement with experiment and with calculations of others involving larger bases. Bond length and bond angle shift derivatives in these hydrides are negative, continuing the general trend observed before for molecules containing first-row atoms.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1063/1.451039
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