Surin, L. A., Tarabukin, I. V., Schlemmer, S., Kalugina, Y. N. and van der Avoird, A. (2018). Ab initio potential and rotational spectra of the CO-N-2 complex. J. Chem. Phys., 148 (4). MELVILLE: AMER INST PHYSICS. ISSN 1089-7690

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Abstract

Ab initio calculations of the intermolecular potential energy surface (PES) of CO-N-2 have been carried out using the closed-shell single-and double-excitation coupled cluster approach with a non-iterative perturbative treatment of triple excitations method and the augmented correlation-consistent quadruple-zeta (aug-cc-pVQZ) basis set supplemented with midbond functions. The global minimum (D-e = 117.35 cm(-1)) of the four-dimensional PES corresponds to an approximately T-shaped structure with the N-2 subunit forming the leg and CO the top. The bound rovibrational levels of the CO-N-2 complex were calculated for total angular momenta J = 0-8 on this intermolecular potential surface. The calculated dissociation energies D-0 are 75.60 and 76.79 cm(-1) for the ortho-N-2 (A-symmetry) and para-N-2 (B-symmetry) nuclear spin modifications of CO-N-2, respectively. Guided by these bound state calculations, a new millimeter-wave survey for the CO-N-2 complex in the frequency range of 110-145 GHz was performed using the intracavity OROTRON jet spectrometer. Transitions not previously observed were detected and assigned to the subbands connecting the K = 0 and 1, (j(CO), j(N2)) = (1, 0) states with a new K = 1, (j(CO), j(N2)) = (2, 0) state. Finally, the measured rotational energy levels of the CO-N-2 complex were compared to the theoretical bound state results, thus providing a critical test of the quality of the PES presented. The computed rovibrational wave functions were analyzed to characterize the nature of the different bound states observed for the two nuclear spin species of CO-N2. Published by AIP Publishing.

Item Type: Journal Article
Creators:
CreatorsEmailORCIDORCID Put Code
Surin, L. A.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Tarabukin, I. V.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Schlemmer, S.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Kalugina, Y. N.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
van der Avoird, A.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
URN: urn:nbn:de:hbz:38-198466
DOI: 10.1063/1.5013115
Journal or Publication Title: J. Chem. Phys.
Volume: 148
Number: 4
Date: 2018
Publisher: AMER INST PHYSICS
Place of Publication: MELVILLE
ISSN: 1089-7690
Language: English
Faculty: Unspecified
Divisions: Unspecified
Subjects: no entry
Uncontrolled Keywords:
KeywordsLanguage
VAN-DER-WAALS; MILLIMETER-WAVE; INTERACTION ENERGIES; INFRARED-SPECTRUM; DIMER; STATES; CO-ORTHON(2); ASSIGNMENTS; CO-PARAN-2; MICROWAVEMultiple languages
Chemistry, Physical; Physics, Atomic, Molecular & ChemicalMultiple languages
Refereed: Yes
URI: http://kups.ub.uni-koeln.de/id/eprint/19846

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