نوع مقاله : مقاله پژوهشی
نویسندگان
گروه شیمی فیزیک، دانشکده شیمی، پردیس علوم، دانشگاه تهران، تهران
چکیده
رویۀ انرژی پتانسیل یون سه اتمی ClO2− در حالت پایۀ الکترونی با محاسبات آغازین به روش خوشه جفت شده CCSD(T) محاسبه شده است. محاسبات برای 1200 نقطه در رویۀ انرژی پتانسیل انجام شده و با برازش نقاط پتانسیل محاسبه شده در عبارت انرژی پتانسیل بر حسب مختصات درونی، ثابتهای نیروی مرتبۀ دوم، سوم و چهارم تعیین شدند. با به کارگیری نظریۀ اختلال مرتبۀ دوم ارتعاشی چرخشی، بسامد‌های ارتعاشی هماهنگ، ثابتهای ناهماهنگی ارتعاشی و تعدادی دیگر از ثابتهای طیف‌سنجی برای این آنیون محاسبه شده و بسامد‌های ارتعاشی بنیادی با صحت بالا تعیین شدند. همچنین، انرژی‌های 30 تراز ارتعاشی پایینی با در نظر گرفتن ثابتهای ناهماهنگی محاسبه شده اند.
کلیدواژه‌ها
عنوان مقاله [English]
Potential energy surface, quartic force fields and vibrational levels of chlorine dioxide anion
نویسندگان [English]
- A Shayesteh
- E Falatooni
- M Motallebipour
School of Chemistry, College of Science, University of Tehran, Tehran, Iran
چکیده [English]
Potential energy surface was calculated for the ground electronic state of the triatomic ion ClO2− using the coupled-cluster method CCSD(T). Calculations were carried out for 1200 points on the potential energy surface, and the calculated points were fitted to the potential energy expression in terms of the internal coordinates, from which the quadratic, cubic and quartic force fields were determined. Using the second-order rovibrational perturbation theory, harmonic vibrational frequencies, anharmonicity constants and several other spectroscopic parameters were calculated, and accurate fundamental vibrational frequencies were obtained. Also, the energies of 30 lowest vibrational levels were calculated using the anharmonicity constants.
کلیدواژه‌ها [English]
- potential energy surface
- coupled cluster method
- quartic force fields
- vibrational anharmonicity
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