Parallel polarizabilities of diatomic molecules via the partial-wave SCF procedure

Journal Article · Sun Nov 30 23:00:00 EST 1975 · J. Chem. Phys., v. 63, no. 11, pp. 5050-5051

DOI:https://doi.org/10.1063/1.431209· OSTI ID:4070704

McCullough, Jr, E A

The results of polarizability calculations on several small diatomic molecules using the recently implemented partial-wave self-consistent-field (PWSCF) method are reported. These calculations were done with the sigma orbital version of the PWSCF program so that only $alpha$/subz//subz/, the polarizability tensor component parallel to the internuclear axis, could be computed. The results are compared with matrix SCF (MSCF) results and with exact results, where available. (AIP)

• Research Organization: Department of Chemistry and Biochemistry, UMC 03, Utah State University, Logan, Utah 84322
• Sponsoring Organization: USDOE
• NSA Number: NSA-33-015616
• OSTI ID: 4070704
• Journal Information: J. Chem. Phys., v. 63, no. 11, pp. 5050-5051, Journal Name: J. Chem. Phys., v. 63, no. 11, pp. 5050-5051; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

*BERYLLIUM-- POLARIZABILITY
*BORON HYDRIDES-- POLARIZABILITY
*HELIUM-- POLARIZABILITY
*HYDROGEN-- POLARIZABILITY
*LITHIUM HYDRIDES-- POLARIZABILITY
640302* --Physics Research--Atomic
Molecular & Chemical Physics--Atomic & Molecular Properties
N60200* --Physics (Atomic & Molecular)--Atomic & Molecular Properties
SELF-CONSISTENT FIELD
TENSORS