Quasiclassical selection of initial coordinates and momenta for a rotating Morse oscillator
The classical orbits of a rotating Morse oscillator are calculated by means of Hamilton--Jacoby theory after truncating the Hamiltonian to permit analytical solution. Except at very high J, the approximate analytic orbit for the radial coordinate is in good agreement with that obtained by numerical integration of the exact equations of motion. Bohr quantization gives an expression for the rotation-vibration energy correct through quadratic terms in (v + $sup 1$$/$$sub 2$) and J(J + 1), where v and J are the vibrational and rotational quantum numbers, respectively. The principal result is an analytic prescription for obtaining values of the coordinates and momenta, given v, J, and a set of random numbers, that facilitates properly weighted quasiclassical selection of initial states of diatomic molecules in trajectory calculations. (auth)
- Research Organization:
- State Univ. of New York, Stony Brook
- Sponsoring Organization:
- USDOE
- NSA Number:
- NSA-33-018421
- OSTI ID:
- 4104363
- Journal Information:
- J. Chem. Phys., v. 63, no. 5, pp. 2214-2218, Other Information: Orig. Receipt Date: 30-JUN-76
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
640305* -Physics Research-Atomic
Molecular & Chemical Physics-Atomic & Molecular Theory
*MOLECULES- VIBRATIONAL STATES
ANALYTICAL SOLUTION
COORDINATES
HAMILTON-JACOBI EQUATIONS
MORSE POTENTIAL
ORBITAL ANGULAR MOMENTUM
OSCILLATORS
QUANTUM MECHANICS
ROTATION
TRAJECTORIES