Anab initiocalculation of the rotational-vibrational energies in the electronic ground state of NH2
作者:
Per Jensen,
RobertJ. Buenker,
Gerhard Hirsch,
SachchidaN. Rai,
期刊:
Molecular Physics
(Taylor Available online 1990)
卷期:
Volume 70,
issue 3
页码: 443-454
ISSN:0026-8976
年代: 1990
DOI:10.1080/00268979000101111
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
We have calculatedab initiothe three-dimensional potential-energy surface of the NH2molecule at 145 nuclear geometries spanning energy ranges of about 18 000 cm-1for the NH stretch and 12 000 cm-1for the bend. Theab initioconfiguration-interaction calculations were done using the multireference MRD-CI method. The calculated equilibrium configuration has NH bond lengthre= 1·0207 Å and bond angle α = 103·1°. The rotational-vibrational energies for14NH2,14NHD and14ND2were calculated variationally using the Morse-oscillator rigid-bender internal-dynamics Hamiltonian. For14NH2we calculate that υ1= 3267 (3219) cm-1, υ2= 1462 (1497) cm-1and υ3= 3283 (3301) cm-1, where experimental values are given in parentheses.
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