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Volumn 262, Issue 1, 2010, Pages 49-60

A reevaluation of the assignment of the vibrational fundamentals and the rotational analysis of bands in the high-resolution infrared spectra of trans- and cis-1,3,5-hexatriene

Author keywords

Analysis of rotational structure; Assignments of vibrational fundamentals; Cis and trans 1,3,5 Hexatriene; High resolution infrared spectra; Quantum chemical predictions of intensities and anharmonic frequencies for vibrational transitions; Rotational constants

Indexed keywords

GROUND STATE; ISOMERS; MICROWAVE SPECTROSCOPY; QUANTUM CHEMISTRY; SPECTROSCOPY;

EID: 79955535069     PISSN: 00222852     EISSN: 1096083X     Source Type: Journal    
DOI: 10.1016/j.jms.2010.05.002     Document Type: Article
Times cited : (9)

References (25)
  • 21
    • 85030573999 scopus 로고    scopus 로고
    • With Gaussian 03 Rev. E.01 the anharmonic frequencies differed significantly and adversely from those computed with Rev. C.02. Some of the differences were caused by using the default Fermi resonance criterion in E.01. However, most of the differences were caused by flawed computation with Rev. E.01
    • With Gaussian 03 Rev. E.01 the anharmonic frequencies differed significantly and adversely from those computed with Rev. C.02. Some of the differences were caused by using the default Fermi resonance criterion in E.01. However, most of the differences were caused by flawed computation with Rev. E.01.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.