Semiclassical calculation of molecular vibrations from ab initio potentials using splines: ozone

Journal Article · Thu Nov 06 04:00:00 EST 1986 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100281a017· OSTI ID:7203757

Noid, D W; Knudson, S K; Koszykowski, M L; Renka, R J

A numerical technique employing spines under tension is applied to obtain a two-dimensional potential and forces from a potential energy surface known only pointwise. Classical trajectories for this potential surface can then be found by numerical integration. The surfaces of section computed from trajectories for a model problem show that the semiclassical actions so generated are virtually identical with the actions generated with the analytic forces. Application of this technique to determine the ground-state vibrational frequencies of ozone using a Gaussian 82 potential energy surface gives results in good agreement with experiment.

• Research Organization: Oak Ridge National Lab., TN
• DOE Contract Number: AC05-84OR21400
• OSTI ID: 7203757
• Journal Information: J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 90:23; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
DATA
DIFFERENTIAL EQUATIONS
DYNAMICS
ENERGY LEVELS
EQUATIONS
EXCITED STATES
FUNCTIONS
INFORMATION
INTEGRAL EQUATIONS
MECHANICS
NUMERICAL DATA
NUMERICAL SOLUTION
OZONE
POTENTIALS
SEMICLASSICAL APPROXIMATION
SPLINE FUNCTIONS
THEORETICAL DATA
VIBRATIONAL STATES