ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
This is the second in a series on the ab initio calculation of the second, third, and fourth derivatives of the energy of a molecule with respect to nuclear coordinates. A knowledge of these derivatives yields, in particular, anharmonic spectroscopic constants. Here we discuss our implementation of the formula for the fourth derivative of the self-consistent-field energy and present full quartic force fields in internal coordinates for H2O and CO2.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.461367