DENSITY FUNCTIONAL THEORY STUDIES OF SPECTROSCOPIC CONSTANTS AND ANHARMONIC FORCE FIELD OF O35ClO
2013 ◽
Vol 12
(02)
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pp. 1250117
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Keyword(s):
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.
2011 ◽
Vol 10
(06)
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pp. 849-860
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2021 ◽
2013 ◽
Vol 17
(03)
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pp. 220-228
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2003 ◽
Vol 59
(8)
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pp. 1881-1893
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Keyword(s):
2014 ◽
Vol 13
(06)
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pp. 1450049
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Keyword(s):
2019 ◽
Keyword(s):
2014 ◽
Vol 13
(04)
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pp. 1450022
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