Near Hartree—Fock Calculations of the Force Constants and Dipole Moment Derivatives in Methane

1972 ◽  
Vol 56 (5) ◽  
pp. 2109-2116 ◽  
Author(s):  
W. Meyer ◽  
P. Pulay
Keyword(s):  
Dipole Moment ◽  
Force Constants ◽  
Hartree Fock

Theoretical dipole moment derivatives and force constants for HCN

1978 ◽  
Vol 69 (4) ◽  
pp. 1425-1428 ◽  
Author(s):  
B. Liu ◽  
K. M. Sando ◽  
C. S. North ◽  
H. B. Friedrich ◽  
D. M. Chipman
Keyword(s):  
Dipole Moment ◽  
Force Constants

scholarly journals Lattice Dynamics of Simple Harmonic and Anharmonic Shell Models

1967 ◽  
Vol 20 (5) ◽  
pp. 495 ◽  
Author(s):  
J Oitmaa
Keyword(s):  
Dipole Moment ◽  
Shell Model ◽  
Lattice Dynamics ◽  
Higher Order ◽  
Force Constants ◽  
Dynamical Equations ◽  
Normal Coordinates ◽  
Shell Models ◽  
Rigid Ion Model ◽  
Explicit Expressions

The lattice dynamics of harmonic and anharmonic shell models are reviewed. It is shown that the various dynamical equations for the shell model can be expressed in the same form as those for the rigid ion model, but with modified force constants. The anharmonic shell model leads to higher order contributions to the dipole moment, quadratic and cubic in the normal coordinates, for which explicit expressions are obtained.

AB initio SCF calculation of the force constants and the dipole moment derivatives in methanol

1973 ◽  
Vol 22 (1) ◽  
pp. 68-70 ◽  
Author(s):  
Tae-Kyu Ha ◽  
R. Meyer ◽  
Hs.H. Günthard
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Force Constants

Analytic force constants for post‐Hartree–Fock wave functions: The simplest case

1983 ◽  
Vol 78 (3) ◽  
pp. 1607-1608 ◽  
Author(s):  
Yukio Yamaguchi ◽  
Yoshihiro Osamura ◽  
George Fitzgerald ◽  
Henry F. Schaefer
Keyword(s):  
Wave Functions ◽  
Force Constants ◽  
Hartree Fock
Sign in / Sign up

Export Citation Format

Share Document