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A new method for the calculation of vibrational force constants. Application to H2

✍ Scribed by L.L. Shipman; R.E. Christoffersen

Publisher
Elsevier Science
Year
1971
Tongue
English
Weight
428 KB
Volume
11
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 using this methcd is k. = ,0.422341088751 au (= 6.5754 X LO5 dvnelcan), timpared to the Mlue of ko = 0.422340795 380 au (= 615754 X 10' dyne/cm) obtained using an analytic method, and the experimental tiue of k, = 0.3692 au (= 5.748 x 10' dune/an).

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