A new scheme to calculate isotope effects.
We present a new scheme to calculate isotope effects. Only selected frequencies at the target level of theory are calculated. The frequencies are selected by an analysis of the Hessian from a lower level of theory. We obtain accurate isotope effects without calculating the full Hessian at the target level of theory. The calculated frequencies are very accurate. The scheme converges to the correct isotope effect.
Swiderek
Katarzyna
K
Faculty of Chemistry, Institue of Applied Radiation Chemistry, Technical University of Łódź, Ulica Żeromskiego 116, 90-924, Łódź, Poland.
Dybala-Defratyka
Agnieszka
A
Rohr
Daniel R
DR
D000465:Algorithms; D055162:Biocatalysis; D020134:Catalytic Domain; D003198:Computer Simulation; D006860:Hydrogen Bonding; D007554:Isotopes / Q000737:chemistry*; D007700:Kinetics; D007770:L-Lactate Dehydrogenase / Q000737:chemistry; D019344:Lactic Acid / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D009243:NAD / Q000737:chemistry; D010072:Oxamic Acid / Q000737:chemistry; D019289:Pyruvic Acid / Q000737:chemistry
D007554:Isotopes; D009243:NAD; D019344:Lactic Acid; D019289:Pyruvic Acid; D007770:L-Lactate Dehydrogenase; D010072:Oxamic Acid