Centrifugal distortion analysis of the millimeter-wave spectrum of 2-fluorobenzonitrile and ab initio DFT calculations

被引：5

作者：

Varadwaj, PR ^{[1
]}

Jaman, AI ^{[1
]}

机构：

[1] Saha Inst Nucl Phys, Kolkata 700064, W Bengal, India

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 2006年 / 236卷 / 01期

关键词：

millimeter-wave spectroscopy; centrifugal distortion analysis; ab initio DFT calculations;

D O I：

10.1016/j.jms.2005.12.009

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The ground state (nu = 0) rotational spectrum of 2-fluorobenzonitrile has been reinvestigated in the frequency range 40.0-99.0 GHz. The millimeter-wave spectrometer used is a source-modulated system combined with a free space glass cell. Millimeter-wave radiation has been produced using a Gunn diode and frequency doubler combination. High J and K-1 (J <= 49 and K-1 <= 18) transitions have been measured and accurate rotational and centrifugal distortion constants have been determined. Finally, the experimental values were compared with the corresponding values calculated at the HF/DFT-B3PW91/6-31 g(d,p) level of theory. A very good agreement has been found. (C) 2006 Elsevier Inc. All rights reserved.

引用

页码：70 / 74

页数：5

共 18 条

[11] The millimeter-wave rotational spectrum of fluorobenzene
Kisiel, Z
Bialkowska-Jaworska, E
Pszczólkowski, L
[J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 2005, 232 (01) : 47 - 54
[12] Kisiel Z., Prospe-programs for rotational spectroscopy
[13] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS
KOHN, W
SHAM, LJ
[J]. PHYSICAL REVIEW, 1965, 140 (4A): : 1133 - &
[14] DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY
LEE, CT
YANG, WT
PARR, RG
[J]. PHYSICAL REVIEW B, 1988, 37 (02): : 785 - 789
[15] Accurate and simple analytic representation of the electron-gas correlation energy (vol 45, 13244, 1992)
Perdew, John P.
Wang, Yue
[J]. PHYSICAL REVIEW B, 2018, 98 (07)
[16] RADIO-FREQUENCY SPECTROMETER WITH BIDIRECTIONAL SQUARE WAVE FREQUENCY MODULATION
VERDIECK, JF
CORNWELL, CD
[J]. REVIEW OF SCIENTIFIC INSTRUMENTS, 1961, 32 (12) : 1383 - &
[17] Watson J. K. G., 1977, Vib. Spectra Struct. Vol.6, P1
[18] RADIO FREQUENCY-MICROWAVE DOUBLE RESONANCE AS A TOOL IN ANALYSIS OF MICROWAVE SPECTRA
WODARCZYK, FJ
WILSON, EB
[J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1971, 37 (03) : 445 - +

← 1 2 →