Integrated Quantum Mechanical Approaches for Extended Π Systems: Multicentered QM/QM Studies of the Cyanogen and Diacetylene Trimers

Author

Brian W. Hopkins
Gregory S. Tschumper, Missouri University of Science and TechnologyFollow

Abstract

A multicentered integrated quantum mechanical (MC QM/QM) scheme that can accurately treat extended π systems is presented. The trimers of cyanogen (NC-CN) and diacetylene (H-CC-CC-H) are studied in seven geometries. MC QM/QM calculations reproduce CCSD(T) binding energies within 0.04 kcal mol^-1. In contrast, MP2 substantially overestimates these interaction energies. An MC QM/QM version of the substituent value test is introduced, and the error in MC QM/QM results is discussed in this context. The results for these systems suggest that MC QM/QM may be a powerful tool in the study of extended π systems and other weakly bound clusters. © 2005 Elsevier B.V. All rights reserved.

Recommended Citation

B. W. Hopkins and G. S. Tschumper, "Integrated Quantum Mechanical Approaches for Extended Π Systems: Multicentered QM/QM Studies of the Cyanogen and Diacetylene Trimers," Chemical Physics Letters, vol. 407, no. 4 thru 6, pp. 362 - 367, Elsevier, May 2005.

The definitive version is available at https://doi.org/10.1016/j.cplett.2005.03.115

Department(s)

Chemistry

Comments

National Science Foundation, Grant DGE-0231751

International Standard Serial Number (ISSN)

0009-2614

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2024 Elsevier, All rights reserved.

Publication Date

27 May 2005