000			02323nab a2200361 c 4500
001			vtls000575402
003			RU-ToGU
005			20210922092303.0
007			cr |
008			170505|2016 enk s a eng dd
024	7		_a10.1039/C5CP05265C _2doi
035			_ato000575402
040			_aRU-ToGU _brus _cRU-ToGU
245	1	0	_aAb initio variational predictions for understanding highly congested spectra: rovibrational assignment of 108 new methane sub-bands in the icosad range (6280–7800 cm-1) _cM. Rey, A. V. Nikitin, A. Campargue [et.al.]
504			_aБиблиогр.: 100 назв.
520	3		_aA detailed study of methane spectra in the highly congested icosad range of 6280–7800 cm−1 has been performed using global variational calculations derived from accurate ab initio potential energy and dipole moment surfaces. About 13 000 12CH4 lines of the WKLMC line lists recorded at 80 and 296 K using very sensitive laser techniques (DAS, CRDS) have been rovibrationally assigned from first principles predictions. Overall, a total of 7436 upper energy levels were determined. Among the 20 bands and the 134 sub-levels contained in the icosad system, 20 and 108 have been identified for the first time, respectively. The assigned transitions represent 98% of the sum of the experimental intensity at 80 K. This work demonstrates for the first time how accurate first principles global calculations allow assigning complicated spectra of a molecule with more than 4 atoms.
653			_aметан
653			_aдипольный момент
653			_aлазерные технологии
653			_aспектры молекул
655		4	_aстатьи в журналах _9745982
700	1		_aRey, Michaël _9112225
700	1		_aCampargue, Alain _9150421
700	1		_aKassi, Samir _9150420
700	1		_aMondelain, Didier _9150419
700	1		_aTyuterev, Vladimir G. _996138
700	1		_aNikitin, Andrei V. _996598
773	0		_tPhysical chemistry chemical physics _d2016 _gVol. 18, № 1. P. 176-189 _x1463-9076
852	4		_aRU-ToGU
856	7		_uhttp://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000575402
908			_aстатья
999			_c424921