Affiliation:
1. School of Physics and Optoelectronics Engineering, Key Laboratory of Molecular Design and Materials Synthesis of Shandong Province, Ludong University, Yantai 264025, P. R. China
Abstract
The equilibrium structure, spectroscopy constants and anharmonic force field of O35ClO have been calculated at B3PW91 and B3LYP levels of theory with two basis sets 6-311++G(2df,2pd) and 6-311++G(3df,3pd) , respectively. The computed geometries, dipole moment, rotational constants, vibration–rotation interaction constants, vibrational band origins, anharmonic constants, quartic, and sextic centrifugal distortion constants are compared with the available experimental data. The cubic and quartic force constants are predicted. The calculated results show that the B3PW91 results are in excellent agreement with experiment and represent a substantial improvement over the results obtained from B3LYP.
Publisher
World Scientific Pub Co Pte Lt
Subject
Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications
Cited by
9 articles.
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