Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 119, Issue 1, Pages 165-169Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1576756
Keywords
-
Ask authors/readers for more resources
Compliance matrices of protonated CO and N-2 are calculated using coupled cluster methods and basis sets of quadruple zeta quality. Diagonal elements of the compliance matrices are used as unique bond strength descriptors. Going from CO (0.052 Angstrom/mdyn) to CO-H+ the C-O bond is weakened (0.062 Angstrom/mdyn), while the C-O bond in H-CO+ is getting stronger (0.045 Angstrom/mdyn). After protonation, the N-N bond strength is getting stronger (from 0.043 to 0.042 Angstrom/mdyn), too. The invariance of compliance matrix elements C-ij under completion of (x(i),x(j)) to a complete set (...,x(i),...,x(j),...) of internal coordinates is demonstrated. (C) 2003 American Institute of Physics.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available