000			03351nab a2200337 c 4500
001			vtls000553849
003			RU-ToGU
005			20210907030226.0
007			cr |
008			181202|2016 xxu s a engs d
024	7		_a10.1021/acs.jpca.6b07732 _2doi
035			_ato000553849
040			_aRU-ToGU _brus _cRU-ToGU
245	1	0	_aFull-dimensional potential energy and dipole moment surfaces of GeH4 molecule and accurate first-principle rotationally resolved intensity predictions in the infrared _cA. V. Nikitin, M. Rey, A. A. Rodina [et.al.]
504			_aБиблиогр.: 123 назв.
520	3		_aNine-dimensional potential energy surface (PES) and dipole moment surface (DMS) of the germane molecule are constructed using extended ab initio CCSD(T) calculations at 19 882 points. PES analytical representation is determined as an expansion in nonlinear symmetry adapted products of orthogonal and internal coordinates involving 340 parameters up to eighth order. Minor empirical refinement of the equilibrium geometry and of four quadratic parameters of the PES computed at the CCSD(T)/aug-cc-pVQZ-DK level of the theory yielded the accuracy below 1 cm–1 for all experimentally known vibrational band centers of five stable isotopologues of 70GeH4, 72GeH4, 73GeH4, 74GeH4, and 76GeH4 up to 8300 cm–1. The optimized equilibrium bond re = 1.517 594 Å is very close to best ab initio values. Rotational energies up to J = 15 are calculated using potential expansion in normal coordinate tensors with maximum errors of 0.004 and 0.0006 cm–1 for 74GeH4 and 76GeH4. The DMS analytical representation is determined through an expansion in symmetry-adapted products of internal nonlinear coordinates involving 967 parameters up to the sixth order. Vibration–rotation line intensities of five stable germane isotopologues were calculated from purely ab initio DMS using nuclear motion variational calculations with a full account of the tetrahedral symmetry of the molecules. For the first time a good overall agreement of main absorption features with experimental rotationally resolved Pacific Northwest National Laboratory spectra was achieved in the entire range of 700–5300 cm–1. It was found that very accurate description of state-dependent isotopic shifts is mandatory to correctly describe complex patterns of observed spectra at natural isotopic abundance resulting from the superposition of five stable isotopologues. The data obtained in this work will be made available through the TheoReTS information system.
653			_aпотенциальная энергия
653			_aдипольные моменты
653			_aгерманий
655		4	_aстатьи в журналах _9681159
700	1		_aNikitin, Andrei V. _996598
700	1		_aRodina, Alena A. _9459440
700	1		_aKrishna, Balasubramoniam Murali _9135613
700	1		_aTyuterev, Vladimir G. _996138
700	1		_aRey, Michaël _9112225
773	0		_tThe Journal of Physical Chemistry A _d2016 _gVol. 120, № 45. P. 8983-8997 _x1089-5639
852	4		_aRU-ToGU
856	7		_uhttp://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000553849
908			_aстатья
999			_c409534