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An ab initio calculation of the rotation-vibration energies of singlet and triplet NH2+ using the morbid Hamiltonian

✍ Scribed by Per Jensen; P.R. bunker; A.D. McLean

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 370 KB
Volume: 141
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)80091-x

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✦ Synopsis

For the % 'B,, g 'A, and 6 ' B, electronic states of the NH,+ molecular ion we have calculated ab initio points on the potential energy surfaces using a complete second-order configuration interaction calculation for the six valence electrons. For the % and fi states the rotation-vibration energies were calculated from these surfaces using the MORBID Hamiltonian. For the % state we obtain r, = 1.0338 A, cu, = 153.17 ', and a barrier to linearity of only 209 cm-I. Our best estimate for the vibrational frequencies are v,=3118 cm-', v,=918 cm-' andv3=3363 cm-'. For the H state we obtain r,=1.0510 A, c~~=lO8.37", v,=3027 cm-', v2=1289cm-',andvj=3111cm-'.

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