Can I read A theoretical study of BrCN+ in the 2Π electronic ground state: Large amplitude bending motion on EtoBox?

A theoretical study of BrCN+ in the 2Π electronic ground state: Large amplitude bending motion by Tsuneo Hirano; Rei Okuda; Umpei Nagashima; Yoshihiro Nakashima; Keiichi Tanaka; Per Jensen is a Chemistry article available to read on EtoBox.

What is A theoretical study of BrCN+ in the 2Π electronic ground state: Large amplitude bending motion about?

We have calculated the three-dimensional potential energy surfaces for the 1 2 A 0 and 1 2 A 00 states of BrCN + at the MR-SDCI\_DK+Q/ [QZP-ANO-RCC (Br, C, N)] level of theory, where MR-SDCI\_DK means 'multi-reference single and double excitation configuration interaction calculation with Douglas-Kroll Hamiltonian.' These ab initio potential energy surfaces have a common minimum (corresponding to the X 2 P state) at a linear equilibrium structure with r e (Br-C) = 1.735 A ̊and r e (C-N) = 1.199 A ̊. Variational RENNER calculations yield a zero-point averaged structure (with the structural parameters calculated as expectation values over rovibrational wavefunctions) with AEr(Br-C)ae 0 = 1.739 A ̊, AEr(C-N)ae 0 = 1.204 A ̊, and AE\(Br-C-N)ae 0 = 172(4)°. A severe Fermi resonance between 2m 2 and m 3 has been found theoretically for the 2 A 00 potential energy surface. Comparing the ab initio zero-point averaged structure with a recent, experimentally derived r 0 structure, it is concluded that the effects of large-amplitude bending motion should be taken into account explicitly in the process of deriving the r 0 structure from the experimental values of the rotational constants.

Who reads A theoretical study of BrCN+ in the 2Π electronic ground state: Large amplitude bending motion?

Author

Tsuneo Hirano; Rei Okuda; Umpei Nagashima; Yoshihiro Nakashima; Keiichi Tanaka; Per Jensen

Publisher

Elsevier Science; Elsevier ; Elsevier Inc.; Elsevier BV (ISSN 0022-2852)

Published

2007

Language

EN

Field

Chemistry (Physical Sciences)