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A variational method for the determination of the vibrational (J = 0) energy levels of acetylene, using a Hamiltonian in internal coordinates

โœ Scribed by S. Carter; N.C. Handy

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
891 KB
Volume
51
Category
Article
ISSN
0010-4655

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A method is introduced for the calculation of normal-mode vibrational frequencies of polyatomic molecules based on numerical differencing of analytical gradients in symmetry coordinates. This procedure requires a number of gradient evaluations equal to the largest number of symmetry coordinates belo