Diffusion Monte Carlo Calculations of Zero‐Point Energies of Methanol and Deuterated Methanol. Issue 2 (3rd October 2018)

• Record Type: Journal Article
• Authors: Nandi, Apurba; Qu, Chen; Bowman, Joel M.
• Other Names: Bowman Joel guestEditor.; Hirao Kimihiko guestEditor.; Musaev Jamal guestEditor.; Nakatsuji Hiroshi guestEditor.; Sakaki Shigeyoshi guestEditor.
• Is Part Of: Journal of computational chemistry. Volume 40:Issue 2(2019)
• Page Start: 328
• Page End: 332
• Publication Date: 2018-10-03
• Subjects: diffusion Monte Carlo -- deuterated methanol -- zero‐point energy -- potential energy surfaces; Chemistry -- Data processing -- Periodicals; 542.85
• DOI: 10.1002/jcc.25601
• Languages: English
• ISSNs: 0192-8651

Abstract

Abstract : Diffusion Monte Carlo (DMC) simulations have been used to obtain quantum zero‐point energies of methanol and all its isotopologs and isotopomers, using a new, accurate semi‐global potential energy surface. This potential energy surface is a precise, permutationally invariant fit to 6676 ab initio energies, obtained at the CCSD(T)‐F12b/aug‐cc‐pVDZ level of theory. Quantum zero‐point energies of deuterated methanol isotopomers are very close to each other and so a simple statistical argument can be used to estimate the populations of each isotopomer at very low‐temperatures. The DMC simulations also indicate that there is virtually zero probability for H/D exchange in the zero‐point state. © 2019 Wiley Periodicals, Inc. Abstract : Diffusion Monte Carlo trajectories for indicated isotopologs and isotopomers of methanol.