Scaling of Rotational Constants

Scaling of Rotational Constants

This manuscript introduces the concept of scaling factors for rotational constants. These factors are designed to bring computed equilibrium rotational constants closer to experimentally fitted ground-state-averaged rotational constants. The parameterization of the scaling factors was performed for...

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Bibliographic Details
Main Authors: Denis S. Tikhonov, Colin J. Sueyoshi, Wenhao Sun, Fan Xie, Maria Khon, Eva Gougoula, Jiayi Li, Freya Berggötz, Himanshi Singh, Christina M. Tonauer, Melanie Schnell
Format: Article
Language:English
Published: MDPI AG 2024-12-01
Series:Molecules
Subjects:
rotational constants
scaling factors
density functional theory
Online Access:https://www.mdpi.com/1420-3049/29/24/5874
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Summary:This manuscript introduces the concept of scaling factors for rotational constants. These factors are designed to bring computed equilibrium rotational constants closer to experimentally fitted ground-state-averaged rotational constants. The parameterization of the scaling factors was performed for several levels of theory, namely DF-D<i>n</i>/def2-<i>m</i>VP (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>DF</mi><mo>=</mo><mi mathvariant="normal">B</mi><mn>3</mn><mi>LYP</mi><mo>,</mo><mi>PBE</mi><mn>0</mn></mrow></semantics></math></inline-formula>, <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>n</mi><mo>=</mo><mn>3</mn><mo>(</mo><mi>BJ</mi><mo>)</mo><mo>,</mo><mn>4</mn></mrow></semantics></math></inline-formula>, <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>m</mi><mo>=</mo><mi mathvariant="normal">S</mi><mo>,</mo><mi>TZ</mi></mrow></semantics></math></inline-formula>), PBEh-3c, and r<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mo>⁢</mo><mn>2</mn></msup></semantics></math></inline-formula>SCAN-3c. The obtained scaling factors systematically improved the consistency between the theoretical and experimental rotational constants.
ISSN:1420-3049

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