Application of the finite-difference boundary value method to the calculation of Born--Oppenheimer vibrational eigenenergies for the double-minimum E,F $sup 1$$Sigma$$sup +$/subg/ state of the hydrogen molecule

Journal Article · Thu Jan 01 00:00:00 EST 1976 · J. Chem. Phys., v. 64, no. 1, pp. 237-241

OSTI ID:4077104

Truhlar, D G; Tarara, W D

The finite-difference boundary value method is applied to the calculation of Born--Oppenheimer vibrational energies and expectation values of R$sup -2$ for an excited state of H$sub 2$. We estimate the accuracy attainable by this method, point out a systematic error in the previous calculations of Tobin and Hinze, and correct several unjustified statements in the literature. Finally we point out that there is a large uncertainty in the final results due to choice of interpolation scheme. (AIP)

• Research Organization: Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
• NSA Number: NSA-33-021116
• OSTI ID: 4077104
• Journal Information: J. Chem. Phys., v. 64, no. 1, pp. 237-241, Other Information: Orig. Receipt Date: 30-JUN-76
• Country of Publication: United States
• Language: English

Related Subjects

N60200* -Physics (Atomic & Molecular)-Atomic & Molecular Properties
640302* -Physics Research-Atomic
Molecular & Chemical Physics-Atomic & Molecular Properties
*HYDROGEN- VIBRATIONAL STATES
BORN-OPPENHEIMER APPROXIMATION
BOUNDARY CONDITIONS
EXCITED STATES
FINITE DIFFERENCE METHOD