✦ LIBER ✦

New stretching vibrational basis functions for vibrational variational calculations in curvilinear internal coordinates

✍ Scribed by Esa Kauppi

Book ID: 103033181
Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 445 KB
Volume: 229
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)01106-0

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✦ Synopsis

New basis functions for the stretching degrees of freedom for vibrational variational calculations in curvilinear internal coordinates are proposed. Analytical kinetic energy matrix elements for the curvilinear internal coordinate vibrational Hamiltonian for triatomic molecules are derived. Use of the basis functions in practical calculations is demonstrated by calculating vibrational term values for H2160 variationally up to 30000 cm-'.

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