Numerical coupled Hartree--Fock study of the total (electronic and nuclear) parallel polarizability and hyperpolarizability for the FH, H/sup +//sub 2/, HD/sup +/, and D/sup +//sub 2/ molecules
Journal Article
·
· J. Chem. Phys.; (United States)
OSTI ID:6008265
Polarizabilities and hyperpolarizabilities of molecules have both electronic and vibrational contributions. The latter can be important in experimental determinations involving static electric fields, as in the Kerr effect. This paper reports purely numerical coupled Hartree--Fock calculations for the electronic states of FH. Electronic energy surfaces obtained for different electric field strengths are then used to solve, numerically, the nuclear equation for several vibrational states. The vibrational contributions to ..beta../sub z/zz exceed the electronic component and change the sign of the total hyperpolarizability. ..gamma../sub z/zzz is similarly increased by an order of magnitude. It is also shown that a Born--Oppenheimer treatment of H/sup +//sub 2/ for ..gamma../sub z/zzz is in perfect agreement with a recent fully nonadiabatic three particle solution.
- Research Organization:
- Qauntum Theory Project, University of Florida, Gainesville, Florida 32611
- OSTI ID:
- 6008265
- Journal Information:
- J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 84:9; ISSN JCPSA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
CATIONS
CHARGED PARTICLES
DEUTERIDES
DEUTERIUM COMPOUNDS
DEUTERIUM IONS
ELECTRIC FIELDS
ELECTRICAL PROPERTIES
ELECTRONIC STRUCTURE
ENERGY LEVELS
EXCITED STATES
HARTREE-FOCK METHOD
HYDROFLUORIC ACID
HYDROGEN COMPOUNDS
HYDROGEN DEUTERIDE
HYDROGEN IONS
HYDROGEN IONS 1 PLUS
INORGANIC ACIDS
IONS
MOLECULAR IONS
PHYSICAL PROPERTIES
POLARIZABILITY
VIBRATIONAL STATES
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
CATIONS
CHARGED PARTICLES
DEUTERIDES
DEUTERIUM COMPOUNDS
DEUTERIUM IONS
ELECTRIC FIELDS
ELECTRICAL PROPERTIES
ELECTRONIC STRUCTURE
ENERGY LEVELS
EXCITED STATES
HARTREE-FOCK METHOD
HYDROFLUORIC ACID
HYDROGEN COMPOUNDS
HYDROGEN DEUTERIDE
HYDROGEN IONS
HYDROGEN IONS 1 PLUS
INORGANIC ACIDS
IONS
MOLECULAR IONS
PHYSICAL PROPERTIES
POLARIZABILITY
VIBRATIONAL STATES