Diffusion Monte Carlo evaluation of disiloxane linearisation barrier
Abstract
This work investigates the linearisation barrier of disiloxane using the fixed node diffusion Monte Carlo (FNDMC) method. The basis-set independence of FNDMC relative to other theoretical methods is valuable in studying Si–O–Si bonds.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2022
- Source ID
- 10.1039/d1cp01471d
Entities
People
- Adie Tri Hanindriyo
- Amit Kumar Singh Yadav
- Kenta Hongo
- Kousuke Nakano
- Ryo Maezono
- Tom Ichibha
Organizations
- Air Force Office of Scientific Research
- Indian Institute of Technology Gandhinagar
- International School for Advanced Studies
- Japan Advanced Institute of Science and Technology
- Japan Society for the Promotion of Science
- Oak Ridge National Laboratory
- RIKEN