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A Study of Negative Force Constants: A Method to Obtain Force Constants by Electronic Structures

โœ Scribed by Koun Shirai

Book ID
102603213
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
301 KB
Volume
133
Category
Article
ISSN
0022-4596

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A new method for the quantum mechanical ~lci~ktion of vibrational force constants is pressted. This method is applied to the calculation of the viirational force constant of Hz, using a mmpktely optimized wavefunction constructed from a sing% gaussian orbitaL The mhe of the face constant obtained us