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Hyperpolarizabilities and polarizabilities of Li−1 and B+: finite-field coupled-cluster calculations

✍ Scribed by Edet F. Archibong; Ajit J. Thakkar

Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
516 KB
Volume
173
Category
Article
ISSN
0009-2614

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✦ Synopsis

The fmite&ld coupled-cluster doubla (CCD) model, supplemented by fourth-order singles and triples contributions corn. puted with CCD amplitudes, is used to calculate the dipole-dipole-quadrupole (8) and second dipole (y) hyperpolarizabilities, and the dipole (cr,) and quadrupole ((Ye) polarizabilities of Li-and B+ using large, optimized basis sets. Electron correlation effects are huge; correlation reduces B for Li-to less than a third of its SCF value. The Li-results arc a, = 793.1 ez ai E, I, (~~=4.59xlO~ e20$E,', B=-3.04~10~ e3a:Er2, and y=1.27x10g e4a:Ec3. The B* results are a,=9566 eZaiE;', (~2=26.91 e'a% EC', B= -93.04 e' aa EC', and y= 589 e4 ad Eh3. These values arc likely to be the best currently available theoretical estimates.

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