Theoretical calculation of equilibrium isotope effects using ab initio force constants: application to NMR isotopic perturbation studies

• Published in: Journal of the American Chemical Society 1989, Vol.111 (25), p.8989-8994
• Main Authors: SAUNDERS, M, LAIDIG, K. E, WOLFSBERG, M
• Format: Article
• Language: English
• Subjects: Ab initio calculations; Atomic and molecular physics; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations); Electronic structure of atoms, molecules and their ions: theory; Exact sciences and technology; Physics
• ISSN: 0002-7863; 1520-5126
• DOI: 10.1021/ja00207a001