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) polarizabiliti
Aspects of finite-field calculations of polarizabilities for H2+
β Scribed by David M. Bishop; Sasha A. Solunac
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 304 KB
- Volume
- 122
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
β¦ Synopsis
Limilalions
to the rmlw-field melhod for calcukuing molecular polarizahilities and hyperpolarizahilitics are examined with rerercncc IO 111e hydrogen molecular ion.
π SIMILAR VOLUMES
The parallel and perpendicular dipole polarizabilities of HZ+ are calculated for various icternuclear distances by a numerical single-centre procedure. \* This research was supported by the Advanced Research Projects Agency of the Department of Defense and was monitored by the Office of Naval Resear
The effects of a uniform static electric field on the NMR shielding and magnetizability of H 2, N 2, HF, and CO are reported. The appropriate defining quantities are the shielding and magnetizability polarizabilities and these are calculated in a mixed numeric-analytic scheme with allowance for elec
A varMlon-perturbation method has been used to calculate the dynamic polarizabllities al(w) and Q,,(W) of the hydrogen molecule. Values have been obtained for frequencies below the first exatation for a fned bond len@h of I.4 au.