Renormalized Coupled-Cluster Calculations of Reactive Potential Energy Surfaces: The BeFH System-Reference-Cited by-同舟云学术

Renormalized Coupled-Cluster Calculations of Reactive Potential Energy Surfaces: The BeFH System

Published:2004-07-07 Issue:41 Volume:108 Page:8878-8893
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

McGuire Michael J.¹,Piecuch Piotr¹,Kowalski Karol¹,Kucharski Stanisław A.¹,Musiał Monika¹

Affiliation:

1. Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, and Institute of Chemistry, University of Silesia, Szkolna 9, 40-006 Katowice, Poland

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp048880h

Reference51 articles.

1. A diatomics‐in‐molecules case study on the system Be+HF→BeF+H. I. Bonding models and the use of valence bond information

2. A diatomics‐in‐molecules case study on the system Be+HF→BeF+H. II. The sensitivity of the potential surfaces to the diatomic input

3. A systematic procedure for extracting fragment matrices for the method of diatomics‐in‐molecules fromabinitiocalculations on diatomics

4. Application of second-order density functional methods to the calculation of the BeFH potential energy surface

5. Theoretical study of collinear Be+FH(v1) →BeF(v2) +H

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