“Plug and play” full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH4

“Plug and play” full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH4–H2O

Author:

Qu Chen¹²³⁴^ORCID,Conte Riccardo¹²³⁴,Houston Paul L.⁵⁶³⁴⁷,Bowman Joel M.¹²³⁴

Affiliation:

1. Department of Chemistry and Cherry L. Emerson Centrer for Scientific Computations

2. Emory University

3. Atlanta

4. USA

5. School of Chemistry and Biochemistry

6. Georgia Institute of Technology

7. Department of Chemistry and Chemical Biology

Abstract

The first full-dimensional potential energy surface of CH₄–H₂O dimer is presented, and vibrational analysis of this dimer is performed.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

Reference52 articles.

1. E. D. Sloan and C. A.Koh, Clathrate hydrates of natural gases, CRC Press, Taylor & Francis Group, 3rd edn, 2008

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